4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline

C13H13ClF3N3 — CID 66119050

IUPAC4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCCn1cncc1CNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3/c1-2-20-8-18-6-10(20)7-19-12-4-3-9(14)5-11(12)13(15,16)17/h3-6,8,19H,2,7H2,1H3
InChIKeyIGTPAJCMUUXXQH-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.19
Rot. Bonds4

About 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline

4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 66119050) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID66119050
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCCn1cncc1CNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3N3/c1-2-20-8-18-6-10(20)7-19-12-4-3-9(14)5-11(12)13(15,16)17/h3-6,8,19H,2,7H2,1H3
InChIKeyIGTPAJCMUUXXQH-UHFFFAOYSA-N
XLogP4.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline (CID 66119050) is 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline is CCn1cncc1CNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is IGTPAJCMUUXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-2-20-8-18-6-10(20)7-19-12-4-3-9(14)5-11(12)13(15,16)17/h3-6,8,19H,2,7H2,1H3.
What are the key properties of 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 303.72 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-ethylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 66119050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).