2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide

C14H16ClF2N3O — CID 62533908

IUPAC2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(C(C)Cl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H16ClF2N3O/c1-4-18-14(21)8(3)20-12-10(19-13(20)7(2)15)6-5-9(16)11(12)17/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyBCSPHZCFEVTWPQ-UHFFFAOYSA-N
MW315.75 g/mol
LogP3.31
Rot. Bonds4

About 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide

2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide (PubChem CID 62533908) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
PubChem CID62533908
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(C(C)Cl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H16ClF2N3O/c1-4-18-14(21)8(3)20-12-10(19-13(20)7(2)15)6-5-9(16)11(12)17/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyBCSPHZCFEVTWPQ-UHFFFAOYSA-N
XLogP3.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 53.31
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

2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 115471241
2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62533911
1-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 62532231
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 61467682
2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide
CID 61478328
2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole
CID 102806405
6,7-difluoro-1-propan-2-ylbenzimidazole-2-carboxylic acid
CID 83870247
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
CID 113316294
2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 62531884
methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate
CID 62533926
2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763347

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide?
The IUPAC name of 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide (CID 62533908) is 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide.
What is the SMILES notation for 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide?
The canonical SMILES for 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide is CCNC(=O)C(C)n1c(C(C)Cl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide?
The InChIKey is BCSPHZCFEVTWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-4-18-14(21)8(3)20-12-10(19-13(20)7(2)15)6-5-9(16)11(12)17/h5-8H,4H2,1-3H3,(H,18,21).
What are the key properties of 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide?
2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide has a molecular weight of 315.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide is sourced from PubChem (CID 62533908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).