3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid

C12H12F2N2O2 — CID 79753743

IUPAC3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid
SMILESCCn1c(CC(F)(F)C(=O)O)nc2ccccc21
InChIInChI=1S/C12H12F2N2O2/c1-2-16-9-6-4-3-5-8(9)15-10(16)7-12(13,14)11(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyLKVXRTBQUONHOH-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.32
Rot. Bonds4

About 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid

3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid (PubChem CID 79753743) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid
PubChem CID79753743
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid
SMILESCCn1c(CC(F)(F)C(=O)O)nc2ccccc21
InChIInChI=1S/C12H12F2N2O2/c1-2-16-9-6-4-3-5-8(9)15-10(16)7-12(13,14)11(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyLKVXRTBQUONHOH-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
CID 91072390
1-(1-ethylbenzimidazol-2-yl)-3,3-dimethylbutan-2-one
CID 79753443
3-amino-1-(1-ethylbenzimidazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116593122
1-(1-ethylbenzimidazol-2-yl)butan-2-one
CID 79754082
1-(1-ethylbenzimidazol-2-yl)-2,3,3-trimethylbutan-2-ol
CID 115400992
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)propanoic acid
CID 79753577
3-amino-3-ethyl-1-(1-ethylbenzimidazol-2-yl)pentan-2-one
CID 116592819
1-(ethylamino)-3-(1-ethylbenzimidazol-2-yl)propan-2-one
CID 116562664
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2-phenylpropanamide
CID 47012383
3-amino-1-(1-ethylbenzimidazol-2-yl)-3-methylhexan-2-one
CID 116557165
bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751289

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid (CID 79753743) is 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid is CCn1c(CC(F)(F)C(=O)O)nc2ccccc21.
What is the InChIKey of 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid?
The InChIKey is LKVXRTBQUONHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-2-16-9-6-4-3-5-8(9)15-10(16)7-12(13,14)11(17)18/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid?
3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid has a molecular weight of 254.24 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 79753743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).