4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid

C19H19FN2O2 — CID 15129933

IUPAC4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid
SMILESCCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C19H19FN2O2/c1-2-3-8-18-21-16-6-4-5-7-17(16)22(18)12-14-10-9-13(19(23)24)11-15(14)20/h4-7,9-11H,2-3,8,12H2,1H3,(H,23,24)
InChIKeyRVUFFTNXNWRPIG-UHFFFAOYSA-N
MW326.37 g/mol
LogP4.26
Rot. Bonds6

About 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid

4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid (PubChem CID 15129933) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid
PubChem CID15129933
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid
SMILESCCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C19H19FN2O2/c1-2-3-8-18-21-16-6-4-5-7-17(16)22(18)12-14-10-9-13(19(23)24)11-15(14)20/h4-7,9-11H,2-3,8,12H2,1H3,(H,23,24)
InChIKeyRVUFFTNXNWRPIG-UHFFFAOYSA-N
XLogP4.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid (CID 15129933) is 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid is CCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid?
The InChIKey is RVUFFTNXNWRPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-2-3-8-18-21-16-6-4-5-7-17(16)22(18)12-14-10-9-13(19(23)24)11-15(14)20/h4-7,9-11H,2-3,8,12H2,1H3,(H,23,24).
What are the key properties of 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid?
4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid has a molecular weight of 326.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 15129933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).