4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid

C11H9ClF3NO3 — CID 22025467

IUPAC4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H9ClF3NO3/c12-6-1-2-7(10(18)19)8(5-6)9(17)16-4-3-11(13,14)15/h1-2,5H,3-4H2,(H,16,17)(H,18,19)
InChIKeyPGTZTTNPFYYRQB-UHFFFAOYSA-N
MW295.64 g/mol
LogP2.72
Rot. Bonds4

About 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid

4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid (PubChem CID 22025467) has the molecular formula C11H9ClF3NO3 and a molecular weight of 295.64 g/mol. Its IUPAC name is 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid
PubChem CID22025467
Molecular FormulaC11H9ClF3NO3
Molecular Weight295.64 g/mol
Exact Mass295.02
IUPAC Name4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H9ClF3NO3/c12-6-1-2-7(10(18)19)8(5-6)9(17)16-4-3-11(13,14)15/h1-2,5H,3-4H2,(H,16,17)(H,18,19)
InChIKeyPGTZTTNPFYYRQB-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.64
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid?
The IUPAC name of 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid (CID 22025467) is 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid is O=C(O)c1ccc(Cl)cc1C(=O)NCCC(F)(F)F.
What is the InChIKey of 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid?
The InChIKey is PGTZTTNPFYYRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3/c12-6-1-2-7(10(18)19)8(5-6)9(17)16-4-3-11(13,14)15/h1-2,5H,3-4H2,(H,16,17)(H,18,19).
What are the key properties of 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid?
4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid has a molecular weight of 295.64 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,3,3-trifluoropropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22025467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).