3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline

C15H14FN3 — CID 81456066

IUPAC3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline
SMILESCc1cccc2nc(-c3cc(N)ccc3F)n(C)c12
InChIInChI=1S/C15H14FN3/c1-9-4-3-5-13-14(9)19(2)15(18-13)11-8-10(17)6-7-12(11)16/h3-8H,17H2,1-2H3
InChIKeyXUPLXFYRQXMFRS-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.27
Rot. Bonds1

About 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline

3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline (PubChem CID 81456066) has the molecular formula C15H14FN3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline
PubChem CID81456066
Molecular FormulaC15H14FN3
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline
SMILESCc1cccc2nc(-c3cc(N)ccc3F)n(C)c12
InChIInChI=1S/C15H14FN3/c1-9-4-3-5-13-14(9)19(2)15(18-13)11-8-10(17)6-7-12(11)16/h3-8H,17H2,1-2H3
InChIKeyXUPLXFYRQXMFRS-UHFFFAOYSA-N
XLogP3.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline?
The IUPAC name of 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline (CID 81456066) is 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline?
The canonical SMILES for 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline is Cc1cccc2nc(-c3cc(N)ccc3F)n(C)c12.
What is the InChIKey of 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline?
The InChIKey is XUPLXFYRQXMFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3/c1-9-4-3-5-13-14(9)19(2)15(18-13)11-8-10(17)6-7-12(11)16/h3-8H,17H2,1-2H3.
What are the key properties of 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline?
3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline has a molecular weight of 255.30 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,7-dimethylbenzimidazol-2-yl)-4-fluoroaniline is sourced from PubChem (CID 81456066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).