1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid

C12H15F3N2O2 — CID 139484391

IUPAC1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(n1CCCC(F)(F)F)CCCC2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)6-3-7-17-9-5-2-1-4-8(9)16-10(17)11(18)19/h1-7H2,(H,18,19)
InChIKeyTXTYKQHONKJMRJ-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.80
Rot. Bonds4

About 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid

1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid (PubChem CID 139484391) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid
PubChem CID139484391
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(n1CCCC(F)(F)F)CCCC2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)6-3-7-17-9-5-2-1-4-8(9)16-10(17)11(18)19/h1-7H2,(H,18,19)
InChIKeyTXTYKQHONKJMRJ-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid (CID 139484391) is 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid is O=C(O)c1nc2c(n1CCCC(F)(F)F)CCCC2.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid?
The InChIKey is TXTYKQHONKJMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)6-3-7-17-9-5-2-1-4-8(9)16-10(17)11(18)19/h1-7H2,(H,18,19).
What are the key properties of 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid?
1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid has a molecular weight of 276.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazole-2-carboxylic acid is sourced from PubChem (CID 139484391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).