(4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate

C81H95Br5F4N4O9S5 — CID 159870676

IUPAC(4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate
SMILESCC(C)(C)c1cc(CNCc2ccc(Br)cc2F)c(C(=O)O)s1.CC(C)(C)c1cc2c(s1)C(=O)N(Cc1ccc(Br)cc1F)C2.COC(=O)c1sc(C(C)(C)C)cc1C.COC(=O)c1sc(C(C)(C)C)cc1CBr.COC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(Br)cc1F.NCc1ccc(Br)cc1F
InChIInChI=1S/C18H21BrFNO2S.C17H19BrFNO2S.C17H17BrFNOS.C11H15BrO2S.C11H16O2S.C7H7BrFN/c1-18(2,3)15-7-12(16(24-15)17(22)23-4)10-21-9-11-5-6-13(19)8-14(11)20;1-17(2,3)14-6-11(15(23-14)16(21)22)9-20-8-10-4-5-12(18)7-13(10)19;1-17(2,3)14-6-11-9-20(16(21)15(11)22-14)8-10-4-5-12(18)7-13(10)19;1-11(2,3)8-5-7(6-12)9(15-8)10(13)14-4;1-7-6-8(11(2,3)4)14-9(7)10(12)13-5;8-6-2-1-5(4-10)7(9)3-6/h5-8,21H,9-10H2,1-4H3;4-7,20H,8-9H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3;5H,6H2,1-4H3;6H,1-5H3;1-3H,4,10H2
InChIKeyNSHLYIZRCCMDAX-UHFFFAOYSA-N
MW1904.52 g/mol
LogP23.98
Rot. Bonds16

About (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate

(4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate (PubChem CID 159870676) has the molecular formula C81H95Br5F4N4O9S5 and a molecular weight of 1904.52 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate
PubChem CID159870676
Molecular FormulaC81H95Br5F4N4O9S5
Molecular Weight1904.52 g/mol
Exact Mass1898.16
IUPAC Name(4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate
SMILESCC(C)(C)c1cc(CNCc2ccc(Br)cc2F)c(C(=O)O)s1.CC(C)(C)c1cc2c(s1)C(=O)N(Cc1ccc(Br)cc1F)C2.COC(=O)c1sc(C(C)(C)C)cc1C.COC(=O)c1sc(C(C)(C)C)cc1CBr.COC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(Br)cc1F.NCc1ccc(Br)cc1F
InChIInChI=1S/C18H21BrFNO2S.C17H19BrFNO2S.C17H17BrFNOS.C11H15BrO2S.C11H16O2S.C7H7BrFN/c1-18(2,3)15-7-12(16(24-15)17(22)23-4)10-21-9-11-5-6-13(19)8-14(11)20;1-17(2,3)14-6-11(15(23-14)16(21)22)9-20-8-10-4-5-12(18)7-13(10)19;1-17(2,3)14-6-11-9-20(16(21)15(11)22-14)8-10-4-5-12(18)7-13(10)19;1-11(2,3)8-5-7(6-12)9(15-8)10(13)14-4;1-7-6-8(11(2,3)4)14-9(7)10(12)13-5;8-6-2-1-5(4-10)7(9)3-6/h5-8,21H,9-10H2,1-4H3;4-7,20H,8-9H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3;5H,6H2,1-4H3;6H,1-5H3;1-3H,4,10H2
InChIKeyNSHLYIZRCCMDAX-UHFFFAOYSA-N
XLogP23.98
TPSA186.59 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.52
LogP ≤ 523.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate
CID 145061487
2-tert-butyl-5-[[2-fluoro-4-[2-methoxy-6-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]phenyl]methyl]-4H-thieno[2,3-c]pyrrol-6-one;ethane
CID 144627209
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate
CID 174697403
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
CID 58360839
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123236624
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
3-amino-1-(4-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 116560259
methyl 3-[1-[(4-bromo-2-fluorophenyl)methyl]-5-oxo-2H-pyrrol-4-yl]propanoate
CID 71535438
methyl 3-(aminomethyl)-5-fluorothiophene-2-carboxylate
CID 139307516
methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate
CID 2739081
ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 62013058

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate (CID 159870676) is (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate is CC(C)(C)c1cc(CNCc2ccc(Br)cc2F)c(C(=O)O)s1.CC(C)(C)c1cc2c(s1)C(=O)N(Cc1ccc(Br)cc1F)C2.COC(=O)c1sc(C(C)(C)C)cc1C.COC(=O)c1sc(C(C)(C)C)cc1CBr.COC(=O)c1sc(C(C)(C)C)cc1CNCc1ccc(Br)cc1F.NCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate?
The InChIKey is NSHLYIZRCCMDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO2S.C17H19BrFNO2S.C17H17BrFNOS.C11H15BrO2S.C11H16O2S.C7H7BrFN/c1-18(2,3)15-7-12(16(24-15)17(22)23-4)10-21-9-11-5-6-13(19)8-14(11)20;1-17(2,3)14-6-11(15(23-14)16(21)22)9-20-8-10-4-5-12(18)7-13(10)19;1-17(2,3)14-6-11-9-20(16(21)15(11)22-14)8-10-4-5-12(18)7-13(10)19;1-11(2,3)8-5-7(6-12)9(15-8)10(13)14-4;1-7-6-8(11(2,3)4)14-9(7)10(12)13-5;8-6-2-1-5(4-10)7(9)3-6/h5-8,21H,9-10H2,1-4H3;4-7,20H,8-9H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3;5H,6H2,1-4H3;6H,1-5H3;1-3H,4,10H2.
What are the key properties of (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate?
(4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate has a molecular weight of 1904.52 g/mol, XLogP of 23.98, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methanamine;3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylic acid;5-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-4H-thieno[2,3-c]pyrrol-6-one;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate;methyl 3-(bromomethyl)-5-tert-butylthiophene-2-carboxylate;methyl 5-tert-butyl-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 159870676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).