3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline

C14H16FN3 — CID 112646393

IUPAC3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline
SMILESNc1cc(F)cc(Cn2cnc3c2CCCC3)c1
InChIInChI=1S/C14H16FN3/c15-11-5-10(6-12(16)7-11)8-18-9-17-13-3-1-2-4-14(13)18/h5-7,9H,1-4,8,16H2
InChIKeyWAJCCVSTAMHYSQ-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.53
Rot. Bonds2

About 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline

3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline (PubChem CID 112646393) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline
PubChem CID112646393
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline
SMILESNc1cc(F)cc(Cn2cnc3c2CCCC3)c1
InChIInChI=1S/C14H16FN3/c15-11-5-10(6-12(16)7-11)8-18-9-17-13-3-1-2-4-14(13)18/h5-7,9H,1-4,8,16H2
InChIKeyWAJCCVSTAMHYSQ-UHFFFAOYSA-N
XLogP2.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.53
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-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline?
The IUPAC name of 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline (CID 112646393) is 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline is Nc1cc(F)cc(Cn2cnc3c2CCCC3)c1.
What is the InChIKey of 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline?
The InChIKey is WAJCCVSTAMHYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c15-11-5-10(6-12(16)7-11)8-18-9-17-13-3-1-2-4-14(13)18/h5-7,9H,1-4,8,16H2.
What are the key properties of 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline?
3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline has a molecular weight of 245.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)aniline is sourced from PubChem (CID 112646393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).