1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine

C13H10BrClF3NOS — CID 116628654

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCNC(c1ccc(OC(F)(F)F)cc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H10BrClF3NOS/c1-19-11(10-6-9(15)12(14)21-10)7-2-4-8(5-3-7)20-13(16,17)18/h2-6,11,19H,1H3
InChIKeyINMLCASSRRTUPD-UHFFFAOYSA-N
MW400.65 g/mol
LogP5.37
Rot. Bonds4

About 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine

1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 116628654) has the molecular formula C13H10BrClF3NOS and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID116628654
Molecular FormulaC13H10BrClF3NOS
Molecular Weight400.65 g/mol
Exact Mass398.93
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCNC(c1ccc(OC(F)(F)F)cc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H10BrClF3NOS/c1-19-11(10-6-9(15)12(14)21-10)7-2-4-8(5-3-7)20-13(16,17)18/h2-6,11,19H,1H3
InChIKeyINMLCASSRRTUPD-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine
CID 80531186
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998838
1-(5-bromo-4-chlorothiophen-2-yl)-1-(3-bromo-4-fluorophenyl)-N-methylmethanamine
CID 114019799
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 80531387
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-(5-methylfuran-3-yl)methanamine
CID 114820351
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 80531246
2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629181
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,6-dimethoxyphenyl)-N-methylmethanamine
CID 80530702
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 80531221
1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine
CID 80530944
1-(5-bromo-4-chlorothiophen-2-yl)-1-(3-bromothiophen-2-yl)-N-methylmethanamine
CID 80530701
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 80531204

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine (CID 116628654) is 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine is CNC(c1ccc(OC(F)(F)F)cc1)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is INMLCASSRRTUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF3NOS/c1-19-11(10-6-9(15)12(14)21-10)7-2-4-8(5-3-7)20-13(16,17)18/h2-6,11,19H,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine?
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 400.65 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 116628654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).