(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride

C12H19ClFNO — CID 171262216

IUPAC(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@H](O)[C@H](N)c1ccc(F)c(C)c1.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-3-4-11(15)12(14)9-5-6-10(13)8(2)7-9;/h5-7,11-12,15H,3-4,14H2,1-2H3;1H/t11-,12+;/m0./s1
InChIKeyKRBGBRUJBTWWAE-ZVWHLABXSA-N
MW247.74 g/mol
LogP2.72
Rot. Bonds4

About (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride (PubChem CID 171262216) has the molecular formula C12H19ClFNO and a molecular weight of 247.74 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride
PubChem CID171262216
Molecular FormulaC12H19ClFNO
Molecular Weight247.74 g/mol
Exact Mass247.11
IUPAC Name(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@H](O)[C@H](N)c1ccc(F)c(C)c1.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-3-4-11(15)12(14)9-5-6-10(13)8(2)7-9;/h5-7,11-12,15H,3-4,14H2,1-2H3;1H/t11-,12+;/m0./s1
InChIKeyKRBGBRUJBTWWAE-ZVWHLABXSA-N
XLogP2.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.74
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171161305
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2-fluorophenol
CID 171161401
(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171161304
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)pentan-2-ol
CID 171267227
(1R,2S)-1-amino-1-(3-chloro-4-methylphenyl)pentan-2-ol;hydrochloride
CID 171262306
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
CID 171262455
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
(1S,2R)-1-amino-1-(5-chloro-2-fluorophenyl)pentan-2-ol;hydrochloride
CID 171267367
(1R,2S)-1-amino-1-(4-iodophenyl)pentan-2-ol
CID 171261947

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride (CID 171262216) is (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride is CCC[C@H](O)[C@H](N)c1ccc(F)c(C)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride?
The InChIKey is KRBGBRUJBTWWAE-ZVWHLABXSA-N. The full InChI is InChI=1S/C12H18FNO.ClH/c1-3-4-11(15)12(14)9-5-6-10(13)8(2)7-9;/h5-7,11-12,15H,3-4,14H2,1-2H3;1H/t11-,12+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride has a molecular weight of 247.74 g/mol, XLogP of 2.72, 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-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride is sourced from PubChem (CID 171262216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).