1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine

C13H14ClF6N — CID 103309678

IUPAC1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
SMILESCNC(c1cc(C)c(Cl)cc1C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14ClF6N/c1-6-5-9(14)7(2)4-8(6)10(21-3)11(12(15,16)17)13(18,19)20/h4-5,10-11,21H,1-3H3
InChIKeyKICWHTDFVUPTFB-UHFFFAOYSA-N
MW333.70 g/mol
LogP4.96
Rot. Bonds3

About 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine

1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine (PubChem CID 103309678) has the molecular formula C13H14ClF6N and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
PubChem CID103309678
Molecular FormulaC13H14ClF6N
Molecular Weight333.70 g/mol
Exact Mass333.07
IUPAC Name1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
SMILESCNC(c1cc(C)c(Cl)cc1C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14ClF6N/c1-6-5-9(14)7(2)4-8(6)10(21-3)11(12(15,16)17)13(18,19)20/h4-5,10-11,21H,1-3H3
InChIKeyKICWHTDFVUPTFB-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine?
The IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine (CID 103309678) is 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine.
What is the SMILES notation for 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine?
The canonical SMILES for 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine is CNC(c1cc(C)c(Cl)cc1C)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine?
The InChIKey is KICWHTDFVUPTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF6N/c1-6-5-9(14)7(2)4-8(6)10(21-3)11(12(15,16)17)13(18,19)20/h4-5,10-11,21H,1-3H3.
What are the key properties of 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine?
1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine has a molecular weight of 333.70 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine is sourced from PubChem (CID 103309678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).