(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol

C11H14F3NO — CID 171237190

IUPAC(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol
SMILESCc1cccc([C@@H](O)C[C@H](N)C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO/c1-7-3-2-4-8(5-7)9(16)6-10(15)11(12,13)14/h2-5,9-10,16H,6,15H2,1H3/t9-,10-/m0/s1
InChIKeyOXCKQDIBPABGMA-UWVGGRQHSA-N
MW233.23 g/mol
LogP2.31
Rot. Bonds3

About (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol

(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol (PubChem CID 171237190) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol
PubChem CID171237190
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol
SMILESCc1cccc([C@@H](O)C[C@H](N)C(F)(F)F)c1
InChIInChI=1S/C11H14F3NO/c1-7-3-2-4-8(5-7)9(16)6-10(15)11(12,13)14/h2-5,9-10,16H,6,15H2,1H3/t9-,10-/m0/s1
InChIKeyOXCKQDIBPABGMA-UWVGGRQHSA-N
XLogP2.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R)-3-amino-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237874
(1R,3R)-3-amino-4,4,4-trifluoro-1-phenylbutan-1-ol;hydrochloride
CID 171237918
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
CID 171237598
(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
CID 171237596
(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
CID 171237279
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
3,3,3-trifluoro-1-(3-methylphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311689
(1R,3R)-3-amino-4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 171237844
3,3,3-trifluoro-2-(3-methylphenyl)propan-1-amine
CID 79016159
(1S,3S)-3-amino-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237203
4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237249
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol?
The IUPAC name of (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol (CID 171237190) is (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol.
What is the SMILES notation for (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol?
The canonical SMILES for (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol is Cc1cccc([C@@H](O)C[C@H](N)C(F)(F)F)c1.
What is the InChIKey of (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol?
The InChIKey is OXCKQDIBPABGMA-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-7-3-2-4-8(5-7)9(16)6-10(15)11(12,13)14/h2-5,9-10,16H,6,15H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol?
(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol has a molecular weight of 233.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol is sourced from PubChem (CID 171237190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).