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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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).