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

C13H19ClF3NO — CID 171160416

IUPAC(1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
SMILESCC(C)C[C@H](O)[C@H](N)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-8(2)7-11(18)12(17)9-5-3-4-6-10(9)13(14,15)16;/h3-6,8,11-12,18H,7,17H2,1-2H3;1H/t11-,12+;/m0./s1
InChIKeyADCOMPYNFORCHN-ZVWHLABXSA-N
MW297.75 g/mol
LogP3.53
Rot. Bonds4

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

(1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride (PubChem CID 171160416) has the molecular formula C13H19ClF3NO and a molecular weight of 297.75 g/mol. Its IUPAC name is (1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
PubChem CID171160416
Molecular FormulaC13H19ClF3NO
Molecular Weight297.75 g/mol
Exact Mass297.11
IUPAC Name(1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
SMILESCC(C)C[C@H](O)[C@H](N)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-8(2)7-11(18)12(17)9-5-3-4-6-10(9)13(14,15)16;/h3-6,8,11-12,18H,7,17H2,1-2H3;1H/t11-,12+;/m0./s1
InChIKeyADCOMPYNFORCHN-ZVWHLABXSA-N
XLogP3.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
(1S,2R)-1-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161762
2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride
CID 171162441
(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171160420
(1S)-3,3-difluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313078
(1R)-3,3-difluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313711
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161307
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161446
(1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol
CID 171160252
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162648
5-methyl-3-[2-(trifluoromethyl)phenyl]hexan-1-ol
CID 112509156
(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-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride (CID 171160416) is (1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride is CC(C)C[C@H](O)[C@H](N)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of (1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The InChIKey is ADCOMPYNFORCHN-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H18F3NO.ClH/c1-8(2)7-11(18)12(17)9-5-3-4-6-10(9)13(14,15)16;/h3-6,8,11-12,18H,7,17H2,1-2H3;1H/t11-,12+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
(1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride has a molecular weight of 297.75 g/mol, XLogP of 3.53, 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-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride is sourced from PubChem (CID 171160416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).