3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline

C11H9ClF3N3O — CID 59728167

IUPAC3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C11H9ClF3N3O/c12-9-3-7(17-5-8-4-16-6-18-8)1-2-10(9)19-11(13,14)15/h1-4,6,17H,5H2,(H,16,18)
InChIKeyVWFGXFFFRCZPHP-UHFFFAOYSA-N
MW291.66 g/mol
LogP3.57
Rot. Bonds4

About 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline

3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 59728167) has the molecular formula C11H9ClF3N3O and a molecular weight of 291.66 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID59728167
Molecular FormulaC11H9ClF3N3O
Molecular Weight291.66 g/mol
Exact Mass291.04
IUPAC Name3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C11H9ClF3N3O/c12-9-3-7(17-5-8-4-16-6-18-8)1-2-10(9)19-11(13,14)15/h1-4,6,17H,5H2,(H,16,18)
InChIKeyVWFGXFFFRCZPHP-UHFFFAOYSA-N
XLogP3.57
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline (CID 59728167) is 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCc2cnc[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is VWFGXFFFRCZPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O/c12-9-3-7(17-5-8-4-16-6-18-8)1-2-10(9)19-11(13,14)15/h1-4,6,17H,5H2,(H,16,18).
What are the key properties of 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline?
3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 291.66 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-5-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 59728167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).