methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate

C14H15ClF2N2O2 — CID 62533926

IUPACmethyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H15ClF2N2O2/c1-7(2)12(14(20)21-3)19-10(6-15)18-9-5-4-8(16)11(17)13(9)19/h4-5,7,12H,6H2,1-3H3
InChIKeyUUUCRVLGBLCZAC-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.42
Rot. Bonds4

About methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate

methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate (PubChem CID 62533926) has the molecular formula C14H15ClF2N2O2 and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate
PubChem CID62533926
Molecular FormulaC14H15ClF2N2O2
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Namemethyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H15ClF2N2O2/c1-7(2)12(14(20)21-3)19-10(6-15)18-9-5-4-8(16)11(17)13(9)19/h4-5,7,12H,6H2,1-3H3
InChIKeyUUUCRVLGBLCZAC-UHFFFAOYSA-N
XLogP3.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.42
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-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62533911
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
CID 62533238
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 55086421
2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole
CID 62532235
methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 54960515
2-(chloromethyl)-6,7-difluoro-1-(1-pyridin-3-ylethyl)benzimidazole
CID 62533559
methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate
CID 103593536
2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
CID 63836263
6,7-difluoro-1-propan-2-ylbenzimidazole-2-carboxylic acid
CID 83870247
6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazol-2-amine
CID 55086320
2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461
2-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-ethylpropanamide
CID 62533908

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate (CID 62533926) is methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate is COC(=O)C(C(C)C)n1c(CCl)nc2ccc(F)c(F)c21.
What is the InChIKey of methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate?
The InChIKey is UUUCRVLGBLCZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O2/c1-7(2)12(14(20)21-3)19-10(6-15)18-9-5-4-8(16)11(17)13(9)19/h4-5,7,12H,6H2,1-3H3.
What are the key properties of methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate?
methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate has a molecular weight of 316.74 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 62533926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).