2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid

C13H9F6NO5 — CID 4169297

IUPAC2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H9F6NO5/c1-5-2-3-7(6(4-5)8(21)22)20-9(23)11(14,15)13(18,19)12(16,17)10(24)25/h2-4H,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyROMSXJODOUHHIB-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.62
Rot. Bonds6

About 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid

2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid (PubChem CID 4169297) has the molecular formula C13H9F6NO5 and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid
PubChem CID4169297
Molecular FormulaC13H9F6NO5
Molecular Weight373.21 g/mol
Exact Mass373.04
IUPAC Name2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H9F6NO5/c1-5-2-3-7(6(4-5)8(21)22)20-9(23)11(14,15)13(18,19)12(16,17)10(24)25/h2-4H,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyROMSXJODOUHHIB-UHFFFAOYSA-N
XLogP2.62
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid (CID 4169297) is 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid?
The InChIKey is ROMSXJODOUHHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO5/c1-5-2-3-7(6(4-5)8(21)22)20-9(23)11(14,15)13(18,19)12(16,17)10(24)25/h2-4H,1H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid?
2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid has a molecular weight of 373.21 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxy-2,2,3,3,4,4-hexafluorobutanoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 4169297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).