2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid

C14H14F2N2O2S — CID 115508529

IUPAC2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCC1(C)CC1n1c(SCC(=O)O)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H14F2N2O2S/c1-14(2)5-10(14)18-9-4-7(15)3-8(16)12(9)17-13(18)21-6-11(19)20/h3-4,10H,5-6H2,1-2H3,(H,19,20)
InChIKeyUJFCQRCXNZUYRJ-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.46
Rot. Bonds4

About 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115508529) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID115508529
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCC1(C)CC1n1c(SCC(=O)O)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H14F2N2O2S/c1-14(2)5-10(14)18-9-4-7(15)3-8(16)12(9)17-13(18)21-6-11(19)20/h3-4,10H,5-6H2,1-2H3,(H,19,20)
InChIKeyUJFCQRCXNZUYRJ-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(dimethylamino)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 83018087
2-(4,6-difluoro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115508515
2-(1-cyclopropyl-4-fluorobenzimidazol-2-yl)sulfanylacetic acid
CID 54920837
2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293
2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole
CID 115509629
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-[4-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188586
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
CID 116737979
1-(2,2-dimethyloxan-4-yl)-4,6-difluorobenzimidazol-2-amine
CID 83028894
1-(4,6-difluoro-1-methylbenzimidazol-2-yl)ethanone
CID 84621348

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid (CID 115508529) is 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid is CC1(C)CC1n1c(SCC(=O)O)nc2c(F)cc(F)cc21.
What is the InChIKey of 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UJFCQRCXNZUYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-14(2)5-10(14)18-9-4-7(15)3-8(16)12(9)17-13(18)21-6-11(19)20/h3-4,10H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 312.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylcyclopropyl)-4,6-difluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115508529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).