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

C13H18ClF4NO — CID 171161307

IUPAC(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
SMILESCC(C)C[C@@H](O)[C@@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F4NO.ClH/c1-7(2)5-11(19)12(18)8-3-4-10(14)9(6-8)13(15,16)17;/h3-4,6-7,11-12,19H,5,18H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyVXXWZNXWVPEUFV-LYCTWNKOSA-N
MW315.74 g/mol
LogP3.67
Rot. Bonds4

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

(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride (PubChem CID 171161307) has the molecular formula C13H18ClF4NO and a molecular weight of 315.74 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
PubChem CID171161307
Molecular FormulaC13H18ClF4NO
Molecular Weight315.74 g/mol
Exact Mass315.10
IUPAC Name(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
SMILESCC(C)C[C@@H](O)[C@@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F4NO.ClH/c1-7(2)5-11(19)12(18)8-3-4-10(14)9(6-8)13(15,16)17;/h3-4,6-7,11-12,19H,5,18H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyVXXWZNXWVPEUFV-LYCTWNKOSA-N
XLogP3.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol
CID 171159873
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171161305
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
(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]-3-methylpentan-2-ol;hydrochloride
CID 171267517
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171222157
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161446
(1R,3R)-3-amino-4,4,4-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171237779
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride (CID 171161307) is (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride is CC(C)C[C@@H](O)[C@@H](N)c1ccc(F)c(C(F)(F)F)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride?
The InChIKey is VXXWZNXWVPEUFV-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H17F4NO.ClH/c1-7(2)5-11(19)12(18)8-3-4-10(14)9(6-8)13(15,16)17;/h3-4,6-7,11-12,19H,5,18H2,1-2H3;1H/t11-,12+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride has a molecular weight of 315.74 g/mol, XLogP of 3.67, 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]-4-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 171161307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).