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

C12H11ClF3N3 — CID 66117636

IUPAC4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCn1cncc1CNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H11ClF3N3/c1-19-7-17-5-9(19)6-18-11-3-2-8(13)4-10(11)12(14,15)16/h2-5,7,18H,6H2,1H3
InChIKeyRPGGROHZXBZROG-UHFFFAOYSA-N
MW289.69 g/mol
LogP3.70
Rot. Bonds3

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

4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 66117636) has the molecular formula C12H11ClF3N3 and a molecular weight of 289.69 g/mol. Its IUPAC name is 4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID66117636
Molecular FormulaC12H11ClF3N3
Molecular Weight289.69 g/mol
Exact Mass289.06
IUPAC Name4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCn1cncc1CNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H11ClF3N3/c1-19-7-17-5-9(19)6-18-11-3-2-8(13)4-10(11)12(14,15)16/h2-5,7,18H,6H2,1H3
InChIKeyRPGGROHZXBZROG-UHFFFAOYSA-N
XLogP3.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 53.70
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-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline (CID 66117636) is 4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline is Cn1cncc1CNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is RPGGROHZXBZROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3/c1-19-7-17-5-9(19)6-18-11-3-2-8(13)4-10(11)12(14,15)16/h2-5,7,18H,6H2,1H3.
What are the key properties of 4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 289.69 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 66117636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).