4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile

C14H14F2N4 — CID 173009048

IUPAC4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile
SMILESCCN(Cc1cncn1C)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H14F2N4/c1-3-20(8-11-7-18-9-19(11)2)14-12(15)4-10(6-17)5-13(14)16/h4-5,7,9H,3,8H2,1-2H3
InChIKeyVEGCFVPZLALDDI-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.60
Rot. Bonds4

About 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile

4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile (PubChem CID 173009048) has the molecular formula C14H14F2N4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile
PubChem CID173009048
Molecular FormulaC14H14F2N4
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile
SMILESCCN(Cc1cncn1C)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H14F2N4/c1-3-20(8-11-7-18-9-19(11)2)14-12(15)4-10(6-17)5-13(14)16/h4-5,7,9H,3,8H2,1-2H3
InChIKeyVEGCFVPZLALDDI-UHFFFAOYSA-N
XLogP2.60
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile (CID 173009048) is 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile is CCN(Cc1cncn1C)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile?
The InChIKey is VEGCFVPZLALDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4/c1-3-20(8-11-7-18-9-19(11)2)14-12(15)4-10(6-17)5-13(14)16/h4-5,7,9H,3,8H2,1-2H3.
What are the key properties of 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile?
4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile has a molecular weight of 276.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(3-methylimidazol-4-yl)methyl]amino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 173009048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).