(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

C12H17ClF3N — CID 171200486

IUPAC(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCc1ccc([C@H](N)CCC(F)(F)F)cc1C.Cl
InChIInChI=1S/C12H16F3N.ClH/c1-8-3-4-10(7-9(8)2)11(16)5-6-12(13,14)15;/h3-4,7,11H,5-6,16H2,1-2H3;1H/t11-;/m1./s1
InChIKeyMDFLFYNUOBMYGY-RFVHGSKJSA-N
MW267.72 g/mol
LogP4.07
Rot. Bonds3

About (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (PubChem CID 171200486) has the molecular formula C12H17ClF3N and a molecular weight of 267.72 g/mol. Its IUPAC name is (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
PubChem CID171200486
Molecular FormulaC12H17ClF3N
Molecular Weight267.72 g/mol
Exact Mass267.10
IUPAC Name(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCc1ccc([C@H](N)CCC(F)(F)F)cc1C.Cl
InChIInChI=1S/C12H16F3N.ClH/c1-8-3-4-10(7-9(8)2)11(16)5-6-12(13,14)15;/h3-4,7,11H,5-6,16H2,1-2H3;1H/t11-;/m1./s1
InChIKeyMDFLFYNUOBMYGY-RFVHGSKJSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105023906
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine
CID 171205463
(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
1-(3,4-dimethylphenyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60890798
1-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 62115577
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200922
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024260
4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 107289147
1-(3,4-dimethylphenyl)-4-methoxypentan-1-amine
CID 105140365
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171200921
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-ethoxyphenol;hydrochloride
CID 171200839

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (CID 171200486) is (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is Cc1ccc([C@H](N)CCC(F)(F)F)cc1C.Cl.
What is the InChIKey of (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The InChIKey is MDFLFYNUOBMYGY-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H16F3N.ClH/c1-8-3-4-10(7-9(8)2)11(16)5-6-12(13,14)15;/h3-4,7,11H,5-6,16H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride has a molecular weight of 267.72 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 171200486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).