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

C11H13ClF3NO — CID 171271375

IUPAC(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H13ClF3NO/c1-2-9(17)10(16)6-3-4-7(8(12)5-6)11(13,14)15/h3-5,9-10,17H,2,16H2,1H3/t9-,10+/m1/s1
InChIKeyHBZNXBIKPUWEBO-ZJUUUORDSA-N
MW267.68 g/mol
LogP3.13
Rot. Bonds3

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

(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 171271375) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID171271375
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCC[C@@H](O)[C@@H](N)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H13ClF3NO/c1-2-9(17)10(16)6-3-4-7(8(12)5-6)11(13,14)15/h3-5,9-10,17H,2,16H2,1H3/t9-,10+/m1/s1
InChIKeyHBZNXBIKPUWEBO-ZJUUUORDSA-N
XLogP3.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.13
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
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol
CID 171159873
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171159874
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171263517
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131415614
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265714
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269027
(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171263350
1-[3-chloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818368
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171234863
(3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171244725
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512002

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol (CID 171271375) is (1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol is CC[C@@H](O)[C@@H](N)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is HBZNXBIKPUWEBO-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c1-2-9(17)10(16)6-3-4-7(8(12)5-6)11(13,14)15/h3-5,9-10,17H,2,16H2,1H3/t9-,10+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol?
(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 267.68 g/mol, XLogP of 3.13, 3 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-4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 171271375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).