2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile

C13H13FN4 — CID 82016694

IUPAC2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
SMILESCCn1cncc1CNc1ccc(F)cc1C#N
InChIInChI=1S/C13H13FN4/c1-2-18-9-16-7-12(18)8-17-13-4-3-11(14)5-10(13)6-15/h3-5,7,9,17H,2,8H2,1H3
InChIKeyUGVBDPLMDKYHLJ-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.53
Rot. Bonds4

About 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile

2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile (PubChem CID 82016694) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
PubChem CID82016694
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
SMILESCCn1cncc1CNc1ccc(F)cc1C#N
InChIInChI=1S/C13H13FN4/c1-2-18-9-16-7-12(18)8-17-13-4-3-11(14)5-10(13)6-15/h3-5,7,9,17H,2,8H2,1H3
InChIKeyUGVBDPLMDKYHLJ-UHFFFAOYSA-N
XLogP2.53
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile (CID 82016694) is 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile is CCn1cncc1CNc1ccc(F)cc1C#N.
What is the InChIKey of 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile?
The InChIKey is UGVBDPLMDKYHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-2-18-9-16-7-12(18)8-17-13-4-3-11(14)5-10(13)6-15/h3-5,7,9,17H,2,8H2,1H3.
What are the key properties of 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile?
2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 82016694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).