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

C12H16ClF4NO — CID 171263244

IUPAC(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
SMILESCCC[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-2-3-10(18)11(17)8-5-4-7(6-9(8)13)12(14,15)16;/h4-6,10-11,18H,2-3,17H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyFROWNLHAUVPSST-VZXYPILPSA-N
MW301.71 g/mol
LogP3.43
Rot. Bonds4

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

(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride (PubChem CID 171263244) has the molecular formula C12H16ClF4NO and a molecular weight of 301.71 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
PubChem CID171263244
Molecular FormulaC12H16ClF4NO
Molecular Weight301.71 g/mol
Exact Mass301.09
IUPAC Name(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
SMILESCCC[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-2-3-10(18)11(17)8-5-4-7(6-9(8)13)12(14,15)16;/h4-6,10-11,18H,2-3,17H2,1H3;1H/t10-,11+;/m0./s1
InChIKeyFROWNLHAUVPSST-VZXYPILPSA-N
XLogP3.43
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263247
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263236
(1R,2S)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171160160
(1S,2R)-1-amino-1-(2,4,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171161591
(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269583
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171271722
(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171269885

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride (CID 171263244) is (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride is CCC[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1F.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The InChIKey is FROWNLHAUVPSST-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15F4NO.ClH/c1-2-3-10(18)11(17)8-5-4-7(6-9(8)13)12(14,15)16;/h4-6,10-11,18H,2-3,17H2,1H3;1H/t10-,11+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride has a molecular weight of 301.71 g/mol, XLogP of 3.43, 4 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-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride is sourced from PubChem (CID 171263244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).