2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline

C16H16FN3 — CID 63331439

IUPAC2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline
SMILESCCc1nc2ccccc2n1Cc1c(N)cccc1F
InChIInChI=1S/C16H16FN3/c1-2-16-19-14-8-3-4-9-15(14)20(16)10-11-12(17)6-5-7-13(11)18/h3-9H,2,10,18H2,1H3
InChIKeySVRIFBWYSUPBAM-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.37
Rot. Bonds3

About 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline

2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline (PubChem CID 63331439) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline
PubChem CID63331439
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline
SMILESCCc1nc2ccccc2n1Cc1c(N)cccc1F
InChIInChI=1S/C16H16FN3/c1-2-16-19-14-8-3-4-9-15(14)20(16)10-11-12(17)6-5-7-13(11)18/h3-9H,2,10,18H2,1H3
InChIKeySVRIFBWYSUPBAM-UHFFFAOYSA-N
XLogP3.37
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline
CID 63745945
1-[(2-chloro-6-fluorophenyl)methyl]-2-(methoxymethyl)benzimidazole
CID 718215
5-[(2-ethylbenzimidazol-1-yl)methyl]pyrazin-2-amine
CID 103057307
4-[(2-ethylbenzimidazol-1-yl)methyl]thiadiazol-5-amine
CID 55177426
3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 2947354
1-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878249
azane;2-ethyl-3-fluoroaniline
CID 68647628
2-[(2-ethylbenzimidazol-1-yl)methyl]benzamide
CID 116622514
N-ethyl-N-[(2-ethylbenzimidazol-1-yl)methyl]ethanamine
CID 54753686
2-[(1-ethylbenzimidazol-2-yl)methyl]aniline
CID 62535348
1-(4-chlorobut-2-enyl)-2-ethylbenzimidazole
CID 77051544
1-[(2,5-dimethylphenyl)methyl]-2-ethylbenzimidazole
CID 962442

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline?
The IUPAC name of 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline (CID 63331439) is 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline is CCc1nc2ccccc2n1Cc1c(N)cccc1F.
What is the InChIKey of 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline?
The InChIKey is SVRIFBWYSUPBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-2-16-19-14-8-3-4-9-15(14)20(16)10-11-12(17)6-5-7-13(11)18/h3-9H,2,10,18H2,1H3.
What are the key properties of 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline?
2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline has a molecular weight of 269.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 63331439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).