(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride

C12H9Cl2F4NS — CID 171209277

IUPAC(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C12H8ClF4NS.ClH/c13-7-4-3-6(12(15,16)17)9(10(7)14)11(18)8-2-1-5-19-8;/h1-5,11H,18H2;1H/t11-;/m1./s1
InChIKeyDBYNKVVANMOPEI-RFVHGSKJSA-N
MW346.18 g/mol
LogP5.03
Rot. Bonds2

About (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride

(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride (PubChem CID 171209277) has the molecular formula C12H9Cl2F4NS and a molecular weight of 346.18 g/mol. Its IUPAC name is (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride.

Molecular Properties

Compound Name(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride
PubChem CID171209277
Molecular FormulaC12H9Cl2F4NS
Molecular Weight346.18 g/mol
Exact Mass344.98
IUPAC Name(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C12H8ClF4NS.ClH/c13-7-4-3-6(12(15,16)17)9(10(7)14)11(18)8-2-1-5-19-8;/h1-5,11H,18H2;1H/t11-;/m1./s1
InChIKeyDBYNKVVANMOPEI-RFVHGSKJSA-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 ≤ 500346.18
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine
CID 171228865
(R)-thiophen-2-yl-(2,3,6-trichlorophenyl)methanamine;hydrochloride
CID 171232400
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
(S)-(2,6-dichlorophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171197939
(2-chloro-6-fluorophenyl)-thiophen-2-ylmethanamine
CID 43186711
(S)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethanamine
CID 131296076
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(R)-[3-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride
CID 171234951
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopentylmethanamine;hydrochloride
CID 171209273

Frequently Asked Questions

What is the IUPAC name of (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride?
The IUPAC name of (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride (CID 171209277) is (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride.
What is the SMILES notation for (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride?
The canonical SMILES for (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride is Cl.N[C@H](c1cccs1)c1c(C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride?
The InChIKey is DBYNKVVANMOPEI-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H8ClF4NS.ClH/c13-7-4-3-6(12(15,16)17)9(10(7)14)11(18)8-2-1-5-19-8;/h1-5,11H,18H2;1H/t11-;/m1./s1.
What are the key properties of (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride?
(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride has a molecular weight of 346.18 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 (S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-thiophen-2-ylmethanamine;hydrochloride is sourced from PubChem (CID 171209277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).