(Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide

C17H14FN3O — CID 60575761

IUPAC(Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide
SMILESC/C(=C/C(=O)Nc1nc2ccccc2[nH]1)c1ccccc1F
InChIInChI=1S/C17H14FN3O/c1-11(12-6-2-3-7-13(12)18)10-16(22)21-17-19-14-8-4-5-9-15(14)20-17/h2-10H,1H3,(H2,19,20,21,22)/b11-10-
InChIKeyXBBRZGKFWWFDHC-KHPPLWFESA-N
MW295.32 g/mol
LogP3.74
Rot. Bonds3

About (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide

(Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide (PubChem CID 60575761) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide
PubChem CID60575761
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name(Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide
SMILESC/C(=C/C(=O)Nc1nc2ccccc2[nH]1)c1ccccc1F
InChIInChI=1S/C17H14FN3O/c1-11(12-6-2-3-7-13(12)18)10-16(22)21-17-19-14-8-4-5-9-15(14)20-17/h2-10H,1H3,(H2,19,20,21,22)/b11-10-
InChIKeyXBBRZGKFWWFDHC-KHPPLWFESA-N
XLogP3.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide?
The IUPAC name of (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide (CID 60575761) is (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide.
What is the SMILES notation for (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide?
The canonical SMILES for (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide is C/C(=C/C(=O)Nc1nc2ccccc2[nH]1)c1ccccc1F.
What is the InChIKey of (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide?
The InChIKey is XBBRZGKFWWFDHC-KHPPLWFESA-N. The full InChI is InChI=1S/C17H14FN3O/c1-11(12-6-2-3-7-13(12)18)10-16(22)21-17-19-14-8-4-5-9-15(14)20-17/h2-10H,1H3,(H2,19,20,21,22)/b11-10-.
What are the key properties of (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide?
(Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide has a molecular weight of 295.32 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)but-2-enamide is sourced from PubChem (CID 60575761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).