(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride

C12H16Cl2F3N — CID 171209424

IUPAC(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C12H15ClF3N.ClH/c1-3-7(2)11(17)8-5-4-6-9(10(8)13)12(14,15)16;/h4-7,11H,3,17H2,1-2H3;1H/t7?,11-;/m1./s1
InChIKeyLLQQQOLSACRRIR-HYEBNMQDSA-N
MW302.17 g/mol
LogP4.83
Rot. Bonds3

About (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride

(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride (PubChem CID 171209424) has the molecular formula C12H16Cl2F3N and a molecular weight of 302.17 g/mol. Its IUPAC name is (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
PubChem CID171209424
Molecular FormulaC12H16Cl2F3N
Molecular Weight302.17 g/mol
Exact Mass301.06
IUPAC Name(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1cccc(C(F)(F)F)c1Cl.Cl
InChIInChI=1S/C12H15ClF3N.ClH/c1-3-7(2)11(17)8-5-4-6-9(10(8)13)12(14,15)16;/h4-7,11H,3,17H2,1-2H3;1H/t7?,11-;/m1./s1
InChIKeyLLQQQOLSACRRIR-HYEBNMQDSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
(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
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
CID 171242809
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242808
(2R,3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171263988
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171231048
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228970
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311801
(1S,2R)-2-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171263981

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride (CID 171209424) is (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@@H](N)c1cccc(C(F)(F)F)c1Cl.Cl.
What is the InChIKey of (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The InChIKey is LLQQQOLSACRRIR-HYEBNMQDSA-N. The full InChI is InChI=1S/C12H15ClF3N.ClH/c1-3-7(2)11(17)8-5-4-6-9(10(8)13)12(14,15)16;/h4-7,11H,3,17H2,1-2H3;1H/t7?,11-;/m1./s1.
What are the key properties of (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride has a molecular weight of 302.17 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171209424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).