N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide

C13H12F2N4O — CID 99798757

IUPACN-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)Cn1cnc2cc(F)c(F)cc21
InChIInChI=1S/C13H12F2N4O/c1-18(4-2-3-16)13(20)7-19-8-17-11-5-9(14)10(15)6-12(11)19/h5-6,8H,2,4,7H2,1H3
InChIKeyLRDYZDDDTVSMGB-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.69
Rot. Bonds4

About N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide

N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide (PubChem CID 99798757) has the molecular formula C13H12F2N4O and a molecular weight of 278.26 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide
PubChem CID99798757
Molecular FormulaC13H12F2N4O
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC NameN-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)Cn1cnc2cc(F)c(F)cc21
InChIInChI=1S/C13H12F2N4O/c1-18(4-2-3-16)13(20)7-19-8-17-11-5-9(14)10(15)6-12(11)19/h5-6,8H,2,4,7H2,1H3
InChIKeyLRDYZDDDTVSMGB-UHFFFAOYSA-N
XLogP1.69
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide (CID 99798757) is N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide is CN(CCC#N)C(=O)Cn1cnc2cc(F)c(F)cc21.
What is the InChIKey of N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide?
The InChIKey is LRDYZDDDTVSMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O/c1-18(4-2-3-16)13(20)7-19-8-17-11-5-9(14)10(15)6-12(11)19/h5-6,8H,2,4,7H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide?
N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide has a molecular weight of 278.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(5,6-difluorobenzimidazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 99798757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).