(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine

C12H10F9NO — CID 171234280

IUPAC(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](N)CC(F)(F)F
InChIInChI=1S/C12H10F9NO/c1-23-8-3-5(11(16,17)18)2-6(12(19,20)21)9(8)7(22)4-10(13,14)15/h2-3,7H,4,22H2,1H3/t7-/m0/s1
InChIKeyJTWFXPGICXIGDQ-ZETCQYMHSA-N
MW355.20 g/mol
LogP4.68
Rot. Bonds3

About (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine

(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 171234280) has the molecular formula C12H10F9NO and a molecular weight of 355.20 g/mol. Its IUPAC name is (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
PubChem CID171234280
Molecular FormulaC12H10F9NO
Molecular Weight355.20 g/mol
Exact Mass355.06
IUPAC Name(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](N)CC(F)(F)F
InChIInChI=1S/C12H10F9NO/c1-23-8-3-5(11(16,17)18)2-6(12(19,20)21)9(8)7(22)4-10(13,14)15/h2-3,7H,4,22H2,1H3/t7-/m0/s1
InChIKeyJTWFXPGICXIGDQ-ZETCQYMHSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine with MolForge

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Related Compounds

(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171214638
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine
CID 171234272
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171214642
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263
(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3,3,3-trifluoropropan-1-amine
CID 171235561
(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171234289
(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
CID 171214666
1-methoxy-2-methyl-3,5-bis(trifluoromethyl)benzene
CID 74891112
1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170889521
(1R)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 103694284
4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
CID 117496405
1-[(1S)-2,2,2-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171177842

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine (CID 171234280) is (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](N)CC(F)(F)F.
What is the InChIKey of (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is JTWFXPGICXIGDQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10F9NO/c1-23-8-3-5(11(16,17)18)2-6(12(19,20)21)9(8)7(22)4-10(13,14)15/h2-3,7H,4,22H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine?
(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 355.20 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 171234280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).