(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride

C14H12ClF6NOS — CID 171214666

IUPAC(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](N)c1ccsc1.Cl
InChIInChI=1S/C14H11F6NOS.ClH/c1-22-10-5-8(13(15,16)17)4-9(14(18,19)20)11(10)12(21)7-2-3-23-6-7;/h2-6,12H,21H2,1H3;1H/t12-;/m1./s1
InChIKeyHFOSDOMYBXNCCM-UTONKHPSSA-N
MW391.76 g/mol
LogP5.26
Rot. Bonds3

About (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride

(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride (PubChem CID 171214666) has the molecular formula C14H12ClF6NOS and a molecular weight of 391.76 g/mol. Its IUPAC name is (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride.

Molecular Properties

Compound Name(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
PubChem CID171214666
Molecular FormulaC14H12ClF6NOS
Molecular Weight391.76 g/mol
Exact Mass391.02
IUPAC Name(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](N)c1ccsc1.Cl
InChIInChI=1S/C14H11F6NOS.ClH/c1-22-10-5-8(13(15,16)17)4-9(14(18,19)20)11(10)12(21)7-2-3-23-6-7;/h2-6,12H,21H2,1H3;1H/t12-;/m1./s1
InChIKeyHFOSDOMYBXNCCM-UTONKHPSSA-N
XLogP5.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.76
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine
CID 171216151
(S)-thiophen-3-yl-(2,4,6-trimethoxyphenyl)methanamine;hydrochloride
CID 171201055
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263
(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171234289
(S)-(2-fluoro-6-methoxyphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171210655
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171214638
(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171234280
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171214642
2-[(R)-amino(thiophen-3-yl)methyl]-3-methoxyphenol;hydrochloride
CID 171235945
(R)-[2-methoxy-4-(trifluoromethoxy)phenyl]-thiophen-3-ylmethanamine;hydrochloride
CID 171236225
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine
CID 171234272
(R)-[2-chloro-6-(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
CID 171207606

Frequently Asked Questions

What is the IUPAC name of (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride?
The IUPAC name of (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride (CID 171214666) is (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride.
What is the SMILES notation for (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride?
The canonical SMILES for (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H](N)c1ccsc1.Cl.
What is the InChIKey of (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride?
The InChIKey is HFOSDOMYBXNCCM-UTONKHPSSA-N. The full InChI is InChI=1S/C14H11F6NOS.ClH/c1-22-10-5-8(13(15,16)17)4-9(14(18,19)20)11(10)12(21)7-2-3-23-6-7;/h2-6,12H,21H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride?
(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride has a molecular weight of 391.76 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride is sourced from PubChem (CID 171214666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).