2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H9ClF3NO4 — CID 106500360

IUPAC2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(O)ccc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO4/c1-10(9(19)20,11(13,14)15)16-8(18)6-4-5(17)2-3-7(6)12/h2-4,17H,1H3,(H,16,18)(H,19,20)
InChIKeyJOCHCSPFTAHBER-UHFFFAOYSA-N
MW311.64 g/mol
LogP2.18
Rot. Bonds3

About 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 106500360) has the molecular formula C11H9ClF3NO4 and a molecular weight of 311.64 g/mol. Its IUPAC name is 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID106500360
Molecular FormulaC11H9ClF3NO4
Molecular Weight311.64 g/mol
Exact Mass311.02
IUPAC Name2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(O)ccc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO4/c1-10(9(19)20,11(13,14)15)16-8(18)6-4-5(17)2-3-7(6)12/h2-4,17H,1H3,(H,16,18)(H,19,20)
InChIKeyJOCHCSPFTAHBER-UHFFFAOYSA-N
XLogP2.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 106500360) is 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cc(O)ccc1Cl)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JOCHCSPFTAHBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO4/c1-10(9(19)20,11(13,14)15)16-8(18)6-4-5(17)2-3-7(6)12/h2-4,17H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 311.64 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 106500360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).