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

C12H15Cl2F4NO — CID 171269583

IUPAC(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl
InChIInChI=1S/C12H14ClF4NO.ClH/c1-2-3-9(19)11(18)7-4-6(12(15,16)17)5-8(13)10(7)14;/h4-5,9,11,19H,2-3,18H2,1H3;1H/t9-,11+;/m1./s1
InChIKeyOZVCYNXJEPKYDP-XQKZEKTMSA-N
MW336.16 g/mol
LogP4.08
Rot. Bonds4

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

(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride (PubChem CID 171269583) has the molecular formula C12H15Cl2F4NO and a molecular weight of 336.16 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
PubChem CID171269583
Molecular FormulaC12H15Cl2F4NO
Molecular Weight336.16 g/mol
Exact Mass335.05
IUPAC Name(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl
InChIInChI=1S/C12H14ClF4NO.ClH/c1-2-3-9(19)11(18)7-4-6(12(15,16)17)5-8(13)10(7)14;/h4-5,9,11,19H,2-3,18H2,1H3;1H/t9-,11+;/m1./s1
InChIKeyOZVCYNXJEPKYDP-XQKZEKTMSA-N
XLogP4.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171263890
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171228785
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313164
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
(1S,2R)-1-amino-1-(2,3,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171268186
(1S,2R)-1-amino-1-(5-chloro-2-fluorophenyl)pentan-2-ol;hydrochloride
CID 171267367
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171209187
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride (CID 171269583) is (1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
The InChIKey is OZVCYNXJEPKYDP-XQKZEKTMSA-N. The full InChI is InChI=1S/C12H14ClF4NO.ClH/c1-2-3-9(19)11(18)7-4-6(12(15,16)17)5-8(13)10(7)14;/h4-5,9,11,19H,2-3,18H2,1H3;1H/t9-,11+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride has a molecular weight of 336.16 g/mol, XLogP of 4.08, 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-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride is sourced from PubChem (CID 171269583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).