2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one

C16H13ClF2N4O — CID 157177302

IUPAC2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(F)ccc21.Cn1c(Cl)nc2cc(F)ccc21
InChIInChI=1S/C8H6ClFN2.C8H7FN2O/c1-12-7-3-2-5(10)4-6(7)11-8(12)9;1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,1H3;2-4H,1H3,(H,10,12)
InChIKeyAODWKBIIYSGSEQ-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.37
Rot. Bonds

About 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one

2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one (PubChem CID 157177302) has the molecular formula C16H13ClF2N4O and a molecular weight of 350.76 g/mol. Its IUPAC name is 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one
PubChem CID157177302
Molecular FormulaC16H13ClF2N4O
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(F)ccc21.Cn1c(Cl)nc2cc(F)ccc21
InChIInChI=1S/C8H6ClFN2.C8H7FN2O/c1-12-7-3-2-5(10)4-6(7)11-8(12)9;1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,1H3;2-4H,1H3,(H,10,12)
InChIKeyAODWKBIIYSGSEQ-UHFFFAOYSA-N
XLogP3.37
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-3-methyl-1H-benzimidazol-2-one
CID 15508437
5-fluoro-2-iodo-1-methylbenzimidazole
CID 68858262
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792
3,6-dimethyl-1H-benzimidazol-2-one;molecular hydrogen
CID 144928816
1-(2-chloro-1-methylbenzimidazol-5-yl)ethanone
CID 83834351
4-fluoro-2-methyl-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)benzenesulfonamide
CID 110721851
2-chloro-5-methoxy-1-methylbenzimidazole
CID 45078585
6-fluoro-3-prop-1-en-2-yl-1H-benzimidazol-2-one
CID 18677024
2-(5-fluoro-1-methylbenzimidazol-2-yl)acetonitrile
CID 82332311
3-(3-chlorophenyl)-6-fluoro-1H-benzimidazol-2-one
CID 110491173
6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one
CID 65037640
(5-fluoro-1-methylbenzimidazol-2-yl)methanamine
CID 50988488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one (CID 157177302) is 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(F)ccc21.Cn1c(Cl)nc2cc(F)ccc21.
What is the InChIKey of 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one?
The InChIKey is AODWKBIIYSGSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN2.C8H7FN2O/c1-12-7-3-2-5(10)4-6(7)11-8(12)9;1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,1H3;2-4H,1H3,(H,10,12).
What are the key properties of 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one?
2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one has a molecular weight of 350.76 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-1-methylbenzimidazole;6-fluoro-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 157177302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).