(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol

C13H14F7NO — CID 171271722

IUPAC(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H14F7NO/c1-2-3-9(22)11(21)10-7(13(18,19)20)4-6(5-8(10)14)12(15,16)17/h4-5,9,11,22H,2-3,21H2,1H3/t9-,11-/m1/s1
InChIKeyHXYWDCCALZHSKH-MWLCHTKSSA-N
MW333.25 g/mol
LogP4.02
Rot. Bonds4

About (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol

(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol (PubChem CID 171271722) has the molecular formula C13H14F7NO and a molecular weight of 333.25 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
PubChem CID171271722
Molecular FormulaC13H14F7NO
Molecular Weight333.25 g/mol
Exact Mass333.10
IUPAC Name(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H14F7NO/c1-2-3-9(22)11(21)10-7(13(18,19)20)4-6(5-8(10)14)12(15,16)17/h4-5,9,11,22H,2-3,21H2,1H3/t9-,11-/m1/s1
InChIKeyHXYWDCCALZHSKH-MWLCHTKSSA-N
XLogP4.02
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171161304
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
(1R,2S)-1-amino-1-(4-bromo-2,6-difluorophenyl)pentan-2-ol
CID 171263004
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171161305
(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171313374
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171235804
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol (CID 171271722) is (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol is CCC[C@@H](O)[C@@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol?
The InChIKey is HXYWDCCALZHSKH-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H14F7NO/c1-2-3-9(22)11(21)10-7(13(18,19)20)4-6(5-8(10)14)12(15,16)17/h4-5,9,11,22H,2-3,21H2,1H3/t9-,11-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol?
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol has a molecular weight of 333.25 g/mol, XLogP of 4.02, 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-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol is sourced from PubChem (CID 171271722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).