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

C13H18Cl2F3NO — CID 171271415

IUPAC(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(Cl)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17ClF3NO.ClH/c1-12(2,3)11(19)10(18)7-4-8(13(15,16)17)6-9(14)5-7;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m0./s1
InChIKeyYGYYHXYHCSJYDJ-ACMTZBLWSA-N
MW332.19 g/mol
LogP4.19
Rot. Bonds2

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

(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride (PubChem CID 171271415) has the molecular formula C13H18Cl2F3NO and a molecular weight of 332.19 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
PubChem CID171271415
Molecular FormulaC13H18Cl2F3NO
Molecular Weight332.19 g/mol
Exact Mass331.07
IUPAC Name(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(Cl)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17ClF3NO.ClH/c1-12(2,3)11(19)10(18)7-4-8(13(15,16)17)6-9(14)5-7;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m0./s1
InChIKeyYGYYHXYHCSJYDJ-ACMTZBLWSA-N
XLogP4.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171271413
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271401
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131306985
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171234964
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265714
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514954
(3S)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol;hydrochloride
CID 171251476
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512014
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171271426
(1R,2S)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171265752

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride (CID 171271415) is (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride is CC(C)(C)[C@@H](O)[C@@H](N)c1cc(Cl)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The InChIKey is YGYYHXYHCSJYDJ-ACMTZBLWSA-N. The full InChI is InChI=1S/C13H17ClF3NO.ClH/c1-12(2,3)11(19)10(18)7-4-8(13(15,16)17)6-9(14)5-7;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride has a molecular weight of 332.19 g/mol, XLogP of 4.19, 2 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-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171271415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).