1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine

C13H14ClF6N — CID 106867579

IUPAC1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1ccc(C)cc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14ClF6N/c1-7-3-4-8(9(14)5-7)6-10(21-2)11(12(15,16)17)13(18,19)20/h3-5,10-11,21H,6H2,1-2H3
InChIKeyAUCLUZAIIZUDLX-UHFFFAOYSA-N
MW333.70 g/mol
LogP4.52
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine

1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine (PubChem CID 106867579) has the molecular formula C13H14ClF6N and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
PubChem CID106867579
Molecular FormulaC13H14ClF6N
Molecular Weight333.70 g/mol
Exact Mass333.07
IUPAC Name1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
SMILESCNC(Cc1ccc(C)cc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14ClF6N/c1-7-3-4-8(9(14)5-7)6-10(21-2)11(12(15,16)17)13(18,19)20/h3-5,10-11,21H,6H2,1-2H3
InChIKeyAUCLUZAIIZUDLX-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-dichlorophenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
CID 103311982
(2R)-3-(2-chloro-4-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 106867561
1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 106868825
1-(2-chloro-4-methylphenyl)-N,4-dimethylpentan-3-amine
CID 106864909
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-amine
CID 106867257
1-(2-chloro-4-methylphenyl)-N,4-dimethylpentan-2-amine
CID 106865986
1-(2-chloro-4-methylphenyl)-4,4,4-trifluorobutan-2-ol
CID 106867273
1-(2-chloro-4-methylphenyl)-N,5-dimethylhexan-2-amine
CID 106866712
1-(2-chloro-4-methylphenyl)-3-(2-fluorophenyl)-N-methylpropan-2-amine
CID 106867049
2-(2-chloro-4-methylphenyl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 106866146
2-(2-chloro-4-methylphenyl)-N-methyl-1-(2-methylcyclopropyl)ethanamine
CID 106866952
2-(2-chloro-4-methylphenyl)-1-cyclobutyl-N-methylethanamine
CID 106866254

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine (CID 106867579) is 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine is CNC(Cc1ccc(C)cc1Cl)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine?
The InChIKey is AUCLUZAIIZUDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF6N/c1-7-3-4-8(9(14)5-7)6-10(21-2)11(12(15,16)17)13(18,19)20/h3-5,10-11,21H,6H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine?
1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine has a molecular weight of 333.70 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 106867579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).