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

C13H17ClF3NO — CID 171263350

IUPAC(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
SMILESCCC(C)[C@H](O)[C@H](N)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NO/c1-3-7(2)12(19)11(18)8-4-5-10(14)9(6-8)13(15,16)17/h4-7,11-12,19H,3,18H2,1-2H3/t7?,11-,12+/m1/s1
InChIKeyYQPVEAAEEFUXOL-BMVHATROSA-N
MW295.73 g/mol
LogP3.77
Rot. Bonds4

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

(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol (PubChem CID 171263350) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
PubChem CID171263350
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
SMILESCCC(C)[C@H](O)[C@H](N)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NO/c1-3-7(2)12(19)11(18)8-4-5-10(14)9(6-8)13(15,16)17/h4-7,11-12,19H,3,18H2,1-2H3/t7?,11-,12+/m1/s1
InChIKeyYQPVEAAEEFUXOL-BMVHATROSA-N
XLogP3.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171265717
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171269007
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171267517
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269027
(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
CID 171271375
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 156849313
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227223
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207635
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171207650
(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171242218
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol (CID 171263350) is (1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol is CCC(C)[C@H](O)[C@H](N)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The InChIKey is YQPVEAAEEFUXOL-BMVHATROSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-3-7(2)12(19)11(18)8-4-5-10(14)9(6-8)13(15,16)17/h4-7,11-12,19H,3,18H2,1-2H3/t7?,11-,12+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol has a molecular weight of 295.73 g/mol, XLogP of 3.77, 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-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol is sourced from PubChem (CID 171263350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).