2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide

C12H13ClFN3O — CID 43667651

IUPAC2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide
SMILESCC(Cl)c1nc2cc(F)ccc2n1C(C)C(N)=O
InChIInChI=1S/C12H13ClFN3O/c1-6(13)12-16-9-5-8(14)3-4-10(9)17(12)7(2)11(15)18/h3-7H,1-2H3,(H2,15,18)
InChIKeyBDCVUPOCORJHLY-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.52
Rot. Bonds3

About 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide

2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide (PubChem CID 43667651) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide
PubChem CID43667651
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide
SMILESCC(Cl)c1nc2cc(F)ccc2n1C(C)C(N)=O
InChIInChI=1S/C12H13ClFN3O/c1-6(13)12-16-9-5-8(14)3-4-10(9)17(12)7(2)11(15)18/h3-7H,1-2H3,(H2,15,18)
InChIKeyBDCVUPOCORJHLY-UHFFFAOYSA-N
XLogP2.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]propanoate
CID 62376529
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112330
2-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)-5-fluorobenzimidazole
CID 43667555
2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]propanamide
CID 79294510
methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 54960515
2-(1-chloroethyl)-5-fluoro-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667615
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 43667749
2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide
CID 61478328
2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 115502224
2-(1-chloroethyl)-5-fluoro-1-piperidin-1-ylbenzimidazole
CID 83018003

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide?
The IUPAC name of 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide (CID 43667651) is 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide.
What is the SMILES notation for 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide?
The canonical SMILES for 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide is CC(Cl)c1nc2cc(F)ccc2n1C(C)C(N)=O.
What is the InChIKey of 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide?
The InChIKey is BDCVUPOCORJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-6(13)12-16-9-5-8(14)3-4-10(9)17(12)7(2)11(15)18/h3-7H,1-2H3,(H2,15,18).
What are the key properties of 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide?
2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide has a molecular weight of 269.71 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]propanamide is sourced from PubChem (CID 43667651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).