2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline

C15H12Cl2F3N — CID 104726294

IUPAC2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
SMILESCc1cc(Cl)c(NCc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C15H12Cl2F3N/c1-9-5-13(17)14(7-12(9)16)21-8-10-3-2-4-11(6-10)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyXYARTAVQLRLNSO-UHFFFAOYSA-N
MW334.17 g/mol
LogP5.93
Rot. Bonds3

About 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline

2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 104726294) has the molecular formula C15H12Cl2F3N and a molecular weight of 334.17 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID104726294
Molecular FormulaC15H12Cl2F3N
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
SMILESCc1cc(Cl)c(NCc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C15H12Cl2F3N/c1-9-5-13(17)14(7-12(9)16)21-8-10-3-2-4-11(6-10)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyXYARTAVQLRLNSO-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.17
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
2-chloro-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 66252816
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
2,5-dichloro-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline
CID 104725967
2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]phenol
CID 106954168
2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808
2-chloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 65485316
4-bromo-2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 29016762
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 63417776
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
2-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 43436206

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline (CID 104726294) is 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline is Cc1cc(Cl)c(NCc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is XYARTAVQLRLNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N/c1-9-5-13(17)14(7-12(9)16)21-8-10-3-2-4-11(6-10)15(18,19)20/h2-7,21H,8H2,1H3.
What are the key properties of 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 334.17 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 104726294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).