(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride

C12H16Cl2F3N — CID 171242808

IUPAC(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCC(C)(C)[C@H](N)c1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C12H15ClF3N.ClH/c1-11(2,3)10(17)7-5-4-6-8(9(7)13)12(14,15)16;/h4-6,10H,17H2,1-3H3;1H/t10-;/m1./s1
InChIKeyUFSWHTIHZFWKOX-HNCPQSOCSA-N
MW302.17 g/mol
LogP4.83
Rot. Bonds1

About (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride

(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride (PubChem CID 171242808) has the molecular formula C12H16Cl2F3N and a molecular weight of 302.17 g/mol. Its IUPAC name is (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
PubChem CID171242808
Molecular FormulaC12H16Cl2F3N
Molecular Weight302.17 g/mol
Exact Mass301.06
IUPAC Name(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCC(C)(C)[C@H](N)c1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C12H15ClF3N.ClH/c1-11(2,3)10(17)7-5-4-6-8(9(7)13)12(14,15)16;/h4-6,10H,17H2,1-3H3;1H/t10-;/m1./s1
InChIKeyUFSWHTIHZFWKOX-HNCPQSOCSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311801
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171269660
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171242278
(1R)-2,2-dimethyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-amine
CID 170896581
(1R)-1-(2,3-dichlorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247920
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424
1-[2,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 139965920
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228970
(2R,3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171263988
1-tert-butyl-2-chloro-3-(trifluoromethyl)benzene
CID 58837040

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride (CID 171242808) is (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride is CC(C)(C)[C@H](N)c1cccc(C(F)(F)F)c1Cl.Cl.
What is the InChIKey of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
The InChIKey is UFSWHTIHZFWKOX-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15ClF3N.ClH/c1-11(2,3)10(17)7-5-4-6-8(9(7)13)12(14,15)16;/h4-6,10H,17H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride?
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride has a molecular weight of 302.17 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 171242808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).