1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one

C12H13FN2O — CID 58252562

IUPAC1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(F)c2nc[nH]c2c1
InChIInChI=1S/C12H13FN2O/c1-12(2,3)11(16)7-4-8(13)10-9(5-7)14-6-15-10/h4-6H,1-3H3,(H,14,15)
InChIKeyNDPQODQFZDJIOQ-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.93
Rot. Bonds1

About 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one

1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one (PubChem CID 58252562) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one
PubChem CID58252562
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(F)c2nc[nH]c2c1
InChIInChI=1S/C12H13FN2O/c1-12(2,3)11(16)7-4-8(13)10-9(5-7)14-6-15-10/h4-6H,1-3H3,(H,14,15)
InChIKeyNDPQODQFZDJIOQ-UHFFFAOYSA-N
XLogP2.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-hydroxy-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one
CID 59900847
7-fluoro-N'-hydroxy-3H-benzimidazole-5-carboximidamide
CID 76787414
4-fluoro-6-methylsulfanyl-1H-benzimidazole
CID 130838314
N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide
CID 154843738
2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid
CID 54413653
1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 24724073
6-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-1H-benzimidazole-4-carboxamide
CID 111698214
methyl 3-fluoro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 123135144
7-fluoro-2-methyl-3H-benzimidazole-5-carboxylic acid
CID 58252507
4-fluoro-6-methyl-1H-benzimidazol-5-amine
CID 70645112
tert-butyl N-[7-(aminomethyl)-3H-benzimidazol-5-yl]carbamate
CID 142493312
2-(4-fluoro-1H-benzimidazol-5-yl)acetic acid
CID 130882212

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one (CID 58252562) is 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cc(F)c2nc[nH]c2c1.
What is the InChIKey of 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one?
The InChIKey is NDPQODQFZDJIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-12(2,3)11(16)7-4-8(13)10-9(5-7)14-6-15-10/h4-6H,1-3H3,(H,14,15).
What are the key properties of 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one?
1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one has a molecular weight of 220.25 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58252562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).