(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol

C11H13F4NO — CID 171159873

IUPAC(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol
SMILESCC[C@H](O)[C@H](N)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F4NO/c1-2-9(17)10(16)6-3-4-8(12)7(5-6)11(13,14)15/h3-5,9-10,17H,2,16H2,1H3/t9-,10+/m0/s1
InChIKeyBQXZBTFDHZKUAD-VHSXEESVSA-N
MW251.22 g/mol
LogP2.62
Rot. Bonds3

About (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol

(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 171159873) has the molecular formula C11H13F4NO and a molecular weight of 251.22 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID171159873
Molecular FormulaC11H13F4NO
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol
SMILESCC[C@H](O)[C@H](N)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F4NO/c1-2-9(17)10(16)6-3-4-8(12)7(5-6)11(13,14)15/h3-5,9-10,17H,2,16H2,1H3/t9-,10+/m0/s1
InChIKeyBQXZBTFDHZKUAD-VHSXEESVSA-N
XLogP2.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171159874
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171161304
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171161305
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171267517
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161307
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
CID 171271375
4-[(1R,2S)-1-amino-2-hydroxybutyl]-2-fluorophenol
CID 131131076
(1S,2R)-2-amino-1-cyclopropyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol
CID 171159870
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
(1R)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 131481827
(1S,2R)-2-amino-1-cyclopentyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171159865

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol (CID 171159873) is (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol is CC[C@H](O)[C@H](N)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is BQXZBTFDHZKUAD-VHSXEESVSA-N. The full InChI is InChI=1S/C11H13F4NO/c1-2-9(17)10(16)6-3-4-8(12)7(5-6)11(13,14)15/h3-5,9-10,17H,2,16H2,1H3/t9-,10+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol?
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 251.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 171159873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).