4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline

C13H14F3N3 — CID 66117500

IUPAC4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCc2cncn2C)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3/c1-9-3-4-10(5-12(9)13(14,15)16)18-7-11-6-17-8-19(11)2/h3-6,8,18H,7H2,1-2H3
InChIKeyACMGZLSHWOGRHQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.36
Rot. Bonds3

About 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline

4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 66117500) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID66117500
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCc2cncn2C)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3/c1-9-3-4-10(5-12(9)13(14,15)16)18-7-11-6-17-8-19(11)2/h3-6,8,18H,7H2,1-2H3
InChIKeyACMGZLSHWOGRHQ-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline (CID 66117500) is 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline is Cc1ccc(NCc2cncn2C)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is ACMGZLSHWOGRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-9-3-4-10(5-12(9)13(14,15)16)18-7-11-6-17-8-19(11)2/h3-6,8,18H,7H2,1-2H3.
What are the key properties of 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 269.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 66117500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).