(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride

C12H16ClF4NO — CID 171263263

IUPAC(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1cc(F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyANRJJMGEIRFEKW-DHXVBOOMSA-N
MW301.71 g/mol
LogP3.28
Rot. Bonds3

About (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (PubChem CID 171263263) has the molecular formula C12H16ClF4NO and a molecular weight of 301.71 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
PubChem CID171263263
Molecular FormulaC12H16ClF4NO
Molecular Weight301.71 g/mol
Exact Mass301.09
IUPAC Name(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1cc(F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15F4NO.ClH/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyANRJJMGEIRFEKW-DHXVBOOMSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171268937
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171271413
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171268800
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242162
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171268935
(1S,2R)-1-amino-1-(3-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171161576
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263236

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride (CID 171263263) is (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is CC(C)[C@H](O)[C@H](N)c1cc(F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
The InChIKey is ANRJJMGEIRFEKW-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H15F4NO.ClH/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7;/h3-6,10-11,18H,17H2,1-2H3;1H/t10-,11+;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride has a molecular weight of 301.71 g/mol, XLogP of 3.28, 3 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-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171263263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).