N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline

C13H14F3N3 — CID 61492963

IUPACN-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCc1nccn1CCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3/c1-10-17-6-8-19(10)9-7-18-12-4-2-11(3-5-12)13(14,15)16/h2-6,8,18H,7,9H2,1H3
InChIKeyAWIIXJNCVZFSOJ-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.32
Rot. Bonds4

About N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline

N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 61492963) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID61492963
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCc1nccn1CCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3/c1-10-17-6-8-19(10)9-7-18-12-4-2-11(3-5-12)13(14,15)16/h2-6,8,18H,7,9H2,1H3
InChIKeyAWIIXJNCVZFSOJ-UHFFFAOYSA-N
XLogP3.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline (CID 61492963) is N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline is Cc1nccn1CCNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is AWIIXJNCVZFSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-10-17-6-8-19(10)9-7-18-12-4-2-11(3-5-12)13(14,15)16/h2-6,8,18H,7,9H2,1H3.
What are the key properties of N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline?
N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 269.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 61492963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).