4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one

C12H13FN2O — CID 83857705

IUPAC4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one
SMILESCC(=O)CCc1nc2cc(F)c(C)cc2[nH]1
InChIInChI=1S/C12H13FN2O/c1-7-5-10-11(6-9(7)13)15-12(14-10)4-3-8(2)16/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyNROLLEXANVBSDI-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.53
Rot. Bonds3

About 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one

4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one (PubChem CID 83857705) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one
PubChem CID83857705
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one
SMILESCC(=O)CCc1nc2cc(F)c(C)cc2[nH]1
InChIInChI=1S/C12H13FN2O/c1-7-5-10-11(6-9(7)13)15-12(14-10)4-3-8(2)16/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyNROLLEXANVBSDI-UHFFFAOYSA-N
XLogP2.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5,6-difluoro-1H-benzimidazol-2-yl)pentanoic acid
CID 43470849
6-fluoro-3,7-dimethyl-1H-quinoxalin-2-one
CID 59874558
3-(5,6-dichloro-1H-benzimidazol-2-yl)propanoic acid
CID 13042082
4-(5,6-difluoro-1H-benzimidazol-2-yl)butan-2-ol
CID 79200737
4-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylsulfanyl]butanoic acid
CID 82337272
5-fluoro-6-methyl-2-methylsulfonyl-1H-benzimidazole
CID 90821607
5,6-difluoro-2-nonyl-1H-benzimidazole
CID 65427108
3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)propan-1-amine
CID 82184501
3-(1H-benzimidazol-2-yl)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 17473012
4-(5,6-dimethyl-1H-benzimidazol-2-yl)butan-2-ol
CID 79200644
3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 91839392
8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 70728950

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one?
The IUPAC name of 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one (CID 83857705) is 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one?
The canonical SMILES for 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one is CC(=O)CCc1nc2cc(F)c(C)cc2[nH]1.
What is the InChIKey of 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one?
The InChIKey is NROLLEXANVBSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-7-5-10-11(6-9(7)13)15-12(14-10)4-3-8(2)16/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one?
4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one has a molecular weight of 220.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)butan-2-one is sourced from PubChem (CID 83857705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).