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

C12H15F4NO — CID 171161304

IUPAC(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F4NO/c1-2-3-10(18)11(17)7-4-5-9(13)8(6-7)12(14,15)16/h4-6,10-11,18H,2-3,17H2,1H3/t10-,11+/m1/s1
InChIKeyPLQRZAARYJQCJZ-MNOVXSKESA-N
MW265.25 g/mol
LogP3.01
Rot. Bonds4

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

(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol (PubChem CID 171161304) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
PubChem CID171161304
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F4NO/c1-2-3-10(18)11(17)7-4-5-9(13)8(6-7)12(14,15)16/h4-6,10-11,18H,2-3,17H2,1H3/t10-,11+/m1/s1
InChIKeyPLQRZAARYJQCJZ-MNOVXSKESA-N
XLogP3.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171161305
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol
CID 171159873
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171159874
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269027
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161307
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171267517
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride
CID 171262216
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2-fluorophenol
CID 171161401
(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol (CID 171161304) is (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol is CCC[C@@H](O)[C@@H](N)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol?
The InChIKey is PLQRZAARYJQCJZ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15F4NO/c1-2-3-10(18)11(17)7-4-5-9(13)8(6-7)12(14,15)16/h4-6,10-11,18H,2-3,17H2,1H3/t10-,11+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol?
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol has a molecular weight of 265.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol is sourced from PubChem (CID 171161304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).