5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline

C15H13ClF3NO — CID 29052780

IUPAC5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCc1ccc(Cl)cc1NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NO/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyXJHAUMUZEQTEIK-UHFFFAOYSA-N
MW315.72 g/mol
LogP5.16
Rot. Bonds4

About 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline

5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 29052780) has the molecular formula C15H13ClF3NO and a molecular weight of 315.72 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID29052780
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC Name5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESCc1ccc(Cl)cc1NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H13ClF3NO/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyXJHAUMUZEQTEIK-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.72
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 29267048
N-[(4-tert-butylphenyl)methyl]-4-chloro-2-[4-(trifluoromethoxy)phenyl]aniline
CID 59820940
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798723
5-chloro-N-[(3,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 29040909
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
4-[(5-chloro-2-methylanilino)methyl]-2,6-dimethylphenol
CID 28932187
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718
N-(5-chloro-2-methylphenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 78780570
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline (CID 29052780) is 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline is Cc1ccc(Cl)cc1NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is XJHAUMUZEQTEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c1-10-2-5-12(16)8-14(10)20-9-11-3-6-13(7-4-11)21-15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline?
5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 315.72 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 29052780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).