(3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine

C12H9ClF3NS — CID 103405997

IUPAC(3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCc1csc(C(N)c2ccc(F)c(F)c2F)c1Cl
InChIInChI=1S/C12H9ClF3NS/c1-5-4-18-12(8(5)13)11(17)6-2-3-7(14)10(16)9(6)15/h2-4,11H,17H2,1H3
InChIKeyWRMSNZAZLBSLCE-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.18
Rot. Bonds2

About (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine

(3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine (PubChem CID 103405997) has the molecular formula C12H9ClF3NS and a molecular weight of 291.73 g/mol. Its IUPAC name is (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine
PubChem CID103405997
Molecular FormulaC12H9ClF3NS
Molecular Weight291.73 g/mol
Exact Mass291.01
IUPAC Name(3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine
SMILESCc1csc(C(N)c2ccc(F)c(F)c2F)c1Cl
InChIInChI=1S/C12H9ClF3NS/c1-5-4-18-12(8(5)13)11(17)6-2-3-7(14)10(16)9(6)15/h2-4,11H,17H2,1H3
InChIKeyWRMSNZAZLBSLCE-UHFFFAOYSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-benzothiophen-3-yl-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103400623
(3-chloro-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 107291796
(2-fluoro-4,6-dimethylphenyl)-(2,3,4-trifluorophenyl)methanamine
CID 106883591
(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401154
(3-chloro-4-methylthiophen-2-yl)-(5-methylthiophen-2-yl)methanamine
CID 103400599
(4-chloro-2-fluorophenyl)-(2,3-difluoro-4-methylphenyl)methanamine
CID 107513337
(4,5-dimethylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine
CID 115855292
[(3-chloro-4-methylthiophen-2-yl)-(2-fluorophenyl)methyl]hydrazine
CID 103408457
(3-chloro-4-methylthiophen-2-yl)-(5-fluoro-1-benzofuran-2-yl)methanamine
CID 103407460
(3-chloro-4-methylthiophen-2-yl)-(2-propoxyphenyl)methanamine
CID 103407260
(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103400588
(2,5-dichlorothiophen-3-yl)-(2,3,4-trifluorophenyl)methanamine
CID 79749284

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine (CID 103405997) is (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine is Cc1csc(C(N)c2ccc(F)c(F)c2F)c1Cl.
What is the InChIKey of (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is WRMSNZAZLBSLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NS/c1-5-4-18-12(8(5)13)11(17)6-2-3-7(14)10(16)9(6)15/h2-4,11H,17H2,1H3.
What are the key properties of (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine?
(3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 291.73 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 103405997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).