ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate

C14H15ClF2N2O2 — CID 62535237

IUPACethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(C(C)Cl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H15ClF2N2O2/c1-3-21-11(20)6-7-19-13-10(18-14(19)8(2)15)5-4-9(16)12(13)17/h4-5,8H,3,6-7H2,1-2H3
InChIKeyNCTSIXHAZNWFIO-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate

ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate (PubChem CID 62535237) has the molecular formula C14H15ClF2N2O2 and a molecular weight of 316.74 g/mol. Its IUPAC name is ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
PubChem CID62535237
Molecular FormulaC14H15ClF2N2O2
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Nameethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(C(C)Cl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H15ClF2N2O2/c1-3-21-11(20)6-7-19-13-10(18-14(19)8(2)15)5-4-9(16)12(13)17/h4-5,8H,3,6-7H2,1-2H3
InChIKeyNCTSIXHAZNWFIO-UHFFFAOYSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763347
1-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 62532231
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 55086421
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533887
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
2-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 62531884
methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate
CID 81136308
2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
CID 62533908
3-[[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406915
3-(2-amino-6,7-difluorobenzimidazol-1-yl)-N-butan-2-ylpropanamide
CID 62533064
ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
CID 65344996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate (CID 62535237) is ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate is CCOC(=O)CCn1c(C(C)Cl)nc2ccc(F)c(F)c21.
What is the InChIKey of ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate?
The InChIKey is NCTSIXHAZNWFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O2/c1-3-21-11(20)6-7-19-13-10(18-14(19)8(2)15)5-4-9(16)12(13)17/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate?
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate has a molecular weight of 316.74 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate is sourced from PubChem (CID 62535237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).