2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide

C14H16ClF2N3O — CID 62533911

IUPAC2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H16ClF2N3O/c1-3-6-18-14(21)8(2)20-11(7-15)19-10-5-4-9(16)12(17)13(10)20/h4-5,8H,3,6-7H2,1-2H3,(H,18,21)
InChIKeyLYDTUCRRZSTCGP-UHFFFAOYSA-N
MW315.75 g/mol
LogP3.14
Rot. Bonds5

About 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide

2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide (PubChem CID 62533911) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide
PubChem CID62533911
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H16ClF2N3O/c1-3-6-18-14(21)8(2)20-11(7-15)19-10-5-4-9(16)12(17)13(10)20/h4-5,8H,3,6-7H2,1-2H3,(H,18,21)
InChIKeyLYDTUCRRZSTCGP-UHFFFAOYSA-N
XLogP3.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 53.14
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-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
CID 62533908
methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate
CID 62533926
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N-propylpropanamide
CID 115322847
2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 62533721
2-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-propylpropanamide
CID 115471248
2-[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-N-propylpropanamide
CID 79300800
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
CID 62533238
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242
2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
CID 63836263
2-(chloromethyl)-1-(2-ethylphenyl)-6,7-difluorobenzimidazole
CID 63547054
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 55086421
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 62376352

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide?
The IUPAC name of 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide (CID 62533911) is 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide.
What is the SMILES notation for 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide?
The canonical SMILES for 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide is CCCNC(=O)C(C)n1c(CCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide?
The InChIKey is LYDTUCRRZSTCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-3-6-18-14(21)8(2)20-11(7-15)19-10-5-4-9(16)12(17)13(10)20/h4-5,8H,3,6-7H2,1-2H3,(H,18,21).
What are the key properties of 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide?
2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide has a molecular weight of 315.75 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide is sourced from PubChem (CID 62533911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).