2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid

C15H16F3NO4 — CID 167796397

IUPAC2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid
SMILESCc1cc(NC(=O)C2(C(F)(F)F)CCOCC2)ccc1C(=O)O
InChIInChI=1S/C15H16F3NO4/c1-9-8-10(2-3-11(9)12(20)21)19-13(22)14(15(16,17)18)4-6-23-7-5-14/h2-3,8H,4-7H2,1H3,(H,19,22)(H,20,21)
InChIKeyCTXSOGUJSPWHGF-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.99
Rot. Bonds3

About 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid

2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid (PubChem CID 167796397) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid
PubChem CID167796397
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid
SMILESCc1cc(NC(=O)C2(C(F)(F)F)CCOCC2)ccc1C(=O)O
InChIInChI=1S/C15H16F3NO4/c1-9-8-10(2-3-11(9)12(20)21)19-13(22)14(15(16,17)18)4-6-23-7-5-14/h2-3,8H,4-7H2,1H3,(H,19,22)(H,20,21)
InChIKeyCTXSOGUJSPWHGF-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-Acetamido-2-methylbenzoic acid
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2-[[3-[(4-Pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 3110120
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CID 2810951

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid (CID 167796397) is 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid is Cc1cc(NC(=O)C2(C(F)(F)F)CCOCC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid?
The InChIKey is CTXSOGUJSPWHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-9-8-10(2-3-11(9)12(20)21)19-13(22)14(15(16,17)18)4-6-23-7-5-14/h2-3,8H,4-7H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid?
2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid has a molecular weight of 331.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 167796397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).