1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine

C61H90Br3F2N6O10PS2 — CID 158656020

IUPAC1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
SMILESCC(C)(C)OC(=O)CN(Cc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.Fc1cc(Br)cc(CBr)c1
InChIInChI=1S/C24H29BrFNO5S.C17H25NO5S.C13H31N4P.C7H5Br2F/c1-23(2,3)32-22(28)15-27(14-16-10-18(25)13-19(26)11-16)33(29,30)20-6-7-21-17(12-20)8-9-24(4,5)31-21;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;8-4-5-1-6(9)3-7(10)2-5/h6-7,10-13H,8-9,14-15H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;1-3H,4H2
InChIKeyICDMCMRJZDGSDN-UHFFFAOYSA-N
MW1440.24 g/mol
LogP14.46
Rot. Bonds14

About 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine

1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine (PubChem CID 158656020) has the molecular formula C61H90Br3F2N6O10PS2 and a molecular weight of 1440.24 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
PubChem CID158656020
Molecular FormulaC61H90Br3F2N6O10PS2
Molecular Weight1440.24 g/mol
Exact Mass1436.34
IUPAC Name1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
SMILESCC(C)(C)OC(=O)CN(Cc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.Fc1cc(Br)cc(CBr)c1
InChIInChI=1S/C24H29BrFNO5S.C17H25NO5S.C13H31N4P.C7H5Br2F/c1-23(2,3)32-22(28)15-27(14-16-10-18(25)13-19(26)11-16)33(29,30)20-6-7-21-17(12-20)8-9-24(4,5)31-21;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;8-4-5-1-6(9)3-7(10)2-5/h6-7,10-13H,8-9,14-15H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;1-3H,4H2
InChIKeyICDMCMRJZDGSDN-UHFFFAOYSA-N
XLogP14.46
TPSA176.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.24
LogP ≤ 514.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The IUPAC name of 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine (CID 158656020) is 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine.
What is the SMILES notation for 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The canonical SMILES for 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine is CC(C)(C)OC(=O)CN(Cc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.Fc1cc(Br)cc(CBr)c1.
What is the InChIKey of 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The InChIKey is ICDMCMRJZDGSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFNO5S.C17H25NO5S.C13H31N4P.C7H5Br2F/c1-23(2,3)32-22(28)15-27(14-16-10-18(25)13-19(26)11-16)33(29,30)20-6-7-21-17(12-20)8-9-24(4,5)31-21;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;8-4-5-1-6(9)3-7(10)2-5/h6-7,10-13H,8-9,14-15H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;1-3H,4H2.
What are the key properties of 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine has a molecular weight of 1440.24 g/mol, XLogP of 14.46, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine is sourced from PubChem (CID 158656020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).