(3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine

C13H10BrF4NS — CID 65279601

IUPAC(3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
SMILESCc1cc(Br)c(C(N)c2ccc(F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H10BrF4NS/c1-6-4-9(14)12(20-6)11(19)7-2-3-10(15)8(5-7)13(16,17)18/h2-5,11H,19H2,1H3
InChIKeyZESMQKYBIRDNEH-UHFFFAOYSA-N
MW368.19 g/mol
LogP5.03
Rot. Bonds2

About (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine

(3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 65279601) has the molecular formula C13H10BrF4NS and a molecular weight of 368.19 g/mol. Its IUPAC name is (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
PubChem CID65279601
Molecular FormulaC13H10BrF4NS
Molecular Weight368.19 g/mol
Exact Mass366.97
IUPAC Name(3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
SMILESCc1cc(Br)c(C(N)c2ccc(F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H10BrF4NS/c1-6-4-9(14)12(20-6)11(19)7-2-3-10(15)8(5-7)13(16,17)18/h2-5,11H,19H2,1H3
InChIKeyZESMQKYBIRDNEH-UHFFFAOYSA-N
XLogP5.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.19
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-methylthiophen-2-yl)-(4-tert-butylphenyl)methanamine
CID 65279555
(3-chloro-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 107291796
(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methanamine
CID 65279068
(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 107291801
(2-bromo-6-fluorophenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 107289435
(3-bromo-5-methylthiophen-2-yl)-(4-chloro-2-fluorophenyl)methanamine
CID 65279660
(3-bromo-5-methylthiophen-2-yl)-(3,5-dichlorophenyl)methanamine
CID 65279390
(5-bromo-4-chlorothiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 80530745
1-(3,5-dimethylthiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 81163519
[4-fluoro-3-(trifluoromethyl)phenyl]-(3-methylphenyl)methanamine
CID 115790064
(3-bromo-5-methylthiophen-2-yl)-(3,5-dimethylphenyl)methanamine
CID 65279444
(3-bromo-5-fluorophenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 107289052

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine (CID 65279601) is (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine is Cc1cc(Br)c(C(N)c2ccc(F)c(C(F)(F)F)c2)s1.
What is the InChIKey of (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is ZESMQKYBIRDNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF4NS/c1-6-4-9(14)12(20-6)11(19)7-2-3-10(15)8(5-7)13(16,17)18/h2-5,11H,19H2,1H3.
What are the key properties of (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine?
(3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 368.19 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 65279601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).