(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride

C13H19ClF3NO — CID 171237279

IUPAC(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
SMILESCC(C)c1ccc([C@@H](O)C[C@H](N)C(F)(F)F)cc1.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-8(2)9-3-5-10(6-4-9)11(18)7-12(17)13(14,15)16;/h3-6,8,11-12,18H,7,17H2,1-2H3;1H/t11-,12-;/m0./s1
InChIKeyKLNDAUGCTCVMCV-FXMYHANSSA-N
MW297.75 g/mol
LogP3.54
Rot. Bonds4

About (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride

(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride (PubChem CID 171237279) has the molecular formula C13H19ClF3NO and a molecular weight of 297.75 g/mol. Its IUPAC name is (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
PubChem CID171237279
Molecular FormulaC13H19ClF3NO
Molecular Weight297.75 g/mol
Exact Mass297.11
IUPAC Name(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
SMILESCC(C)c1ccc([C@@H](O)C[C@H](N)C(F)(F)F)cc1.Cl
InChIInChI=1S/C13H18F3NO.ClH/c1-8(2)9-3-5-10(6-4-9)11(18)7-12(17)13(14,15)16;/h3-6,8,11-12,18H,7,17H2,1-2H3;1H/t11-,12-;/m0./s1
InChIKeyKLNDAUGCTCVMCV-FXMYHANSSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236995
4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237249
(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
CID 171237125
(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
CID 171237596
(1R,3R)-3-amino-4,4,4-trifluoro-1-phenylbutan-1-ol;hydrochloride
CID 171237918
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237169
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1S,3S)-3-amino-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237203
(1R,3S)-3-amino-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236897
(1R,3R)-3-amino-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride (CID 171237279) is (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride is CC(C)c1ccc([C@@H](O)C[C@H](N)C(F)(F)F)cc1.Cl.
What is the InChIKey of (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride?
The InChIKey is KLNDAUGCTCVMCV-FXMYHANSSA-N. The full InChI is InChI=1S/C13H18F3NO.ClH/c1-8(2)9-3-5-10(6-4-9)11(18)7-12(17)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 (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride?
(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride has a molecular weight of 297.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171237279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).