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

C13H18Cl2F3NO — CID 171265714

IUPAC(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C13H17ClF3NO.ClH/c1-12(2,3)11(19)10(18)7-4-5-8(9(14)6-7)13(15,16)17;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m1./s1
InChIKeyXKSPRHCNXPODQF-NDXYWBNTSA-N
MW332.19 g/mol
LogP4.19
Rot. Bonds2

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

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride (PubChem CID 171265714) has the molecular formula C13H18Cl2F3NO and a molecular weight of 332.19 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
PubChem CID171265714
Molecular FormulaC13H18Cl2F3NO
Molecular Weight332.19 g/mol
Exact Mass331.07
IUPAC Name(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C13H17ClF3NO.ClH/c1-12(2,3)11(19)10(18)7-4-5-8(9(14)6-7)13(15,16)17;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m1./s1
InChIKeyXKSPRHCNXPODQF-NDXYWBNTSA-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

Analyze (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride with MolForge

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Related Compounds

(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131415614
(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
CID 171271375
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171265717
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171251448
(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171265706
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171269007
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171234863
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512002
(1R,2S)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol
CID 171271379
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171271415
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
[3-chloro-4-(trifluoromethyl)phenyl]-phenylmethanamine;hydrochloride
CID 138986692

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride (CID 171265714) is (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride is CC(C)(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
The InChIKey is XKSPRHCNXPODQF-NDXYWBNTSA-N. The full InChI is InChI=1S/C13H17ClF3NO.ClH/c1-12(2,3)11(19)10(18)7-4-5-8(9(14)6-7)13(15,16)17;/h4-6,10-11,19H,18H2,1-3H3;1H/t10-,11-;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[3-chloro-4-(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 (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171265714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).