4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid

C14H14F3NO4 — CID 167761744

IUPAC4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC2CC(CO)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)11-5-8(13(21)22)1-2-10(11)12(20)18-9-3-7(4-9)6-19/h1-2,5,7,9,19H,3-4,6H2,(H,18,20)(H,21,22)
InChIKeyXNBAPIPXNUTJHE-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.90
Rot. Bonds4

About 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid

4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 167761744) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
PubChem CID167761744
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC2CC(CO)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)11-5-8(13(21)22)1-2-10(11)12(20)18-9-3-7(4-9)6-19/h1-2,5,7,9,19H,3-4,6H2,(H,18,20)(H,21,22)
InChIKeyXNBAPIPXNUTJHE-UHFFFAOYSA-N
XLogP1.90
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid (CID 167761744) is 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(=O)NC2CC(CO)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is XNBAPIPXNUTJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)11-5-8(13(21)22)1-2-10(11)12(20)18-9-3-7(4-9)6-19/h1-2,5,7,9,19H,3-4,6H2,(H,18,20)(H,21,22).
What are the key properties of 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid?
4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 317.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 167761744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).