3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline

C16H15ClFN3 — CID 63722756

IUPAC3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline
SMILESCCCn1c(-c2c(N)cccc2Cl)nc2c(F)cccc21
InChIInChI=1S/C16H15ClFN3/c1-2-9-21-13-8-4-6-11(18)15(13)20-16(21)14-10(17)5-3-7-12(14)19/h3-8H,2,9,19H2,1H3
InChIKeyUCRTWAYMXVHXOH-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.49
Rot. Bonds3

About 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline

3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline (PubChem CID 63722756) has the molecular formula C16H15ClFN3 and a molecular weight of 303.77 g/mol. Its IUPAC name is 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline
PubChem CID63722756
Molecular FormulaC16H15ClFN3
Molecular Weight303.77 g/mol
Exact Mass303.09
IUPAC Name3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline
SMILESCCCn1c(-c2c(N)cccc2Cl)nc2c(F)cccc21
InChIInChI=1S/C16H15ClFN3/c1-2-9-21-13-8-4-6-11(18)15(13)20-16(21)14-10(17)5-3-7-12(14)19/h3-8H,2,9,19H2,1H3
InChIKeyUCRTWAYMXVHXOH-UHFFFAOYSA-N
XLogP4.49
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.49
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-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline (CID 63722756) is 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline is CCCn1c(-c2c(N)cccc2Cl)nc2c(F)cccc21.
What is the InChIKey of 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline?
The InChIKey is UCRTWAYMXVHXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3/c1-2-9-21-13-8-4-6-11(18)15(13)20-16(21)14-10(17)5-3-7-12(14)19/h3-8H,2,9,19H2,1H3.
What are the key properties of 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline?
3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline has a molecular weight of 303.77 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-fluoro-1-propylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 63722756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).