4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid

C13H14F3NO3 — CID 78969335

IUPAC4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccccc2C(F)(F)F)CCOCC1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)9-3-1-2-4-10(9)17-12(11(18)19)5-7-20-8-6-12/h1-4,17H,5-8H2,(H,18,19)
InChIKeyNLCDINQVHSUZBR-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.75
Rot. Bonds3

About 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid

4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid (PubChem CID 78969335) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid
PubChem CID78969335
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccccc2C(F)(F)F)CCOCC1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)9-3-1-2-4-10(9)17-12(11(18)19)5-7-20-8-6-12/h1-4,17H,5-8H2,(H,18,19)
InChIKeyNLCDINQVHSUZBR-UHFFFAOYSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
CID 115292205
4-(2-ethylanilino)oxane-4-carboxylic acid
CID 114992560
3-[5-bromo-2-(trifluoromethyl)anilino]oxolane-3-carboxylic acid
CID 107285551
4-amino-N-[2-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115293483
3-(2-chloroanilino)oxolane-3-carboxylic acid
CID 63333124
4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid
CID 113280253
2-[1-[2-(trifluoromethyl)anilino]cyclohexyl]acetic acid
CID 64702163
1-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 75483399
3-[(2-amino-2-phenylpropanoyl)amino]oxolane-3-carboxylic acid
CID 64890052
2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 104717405
N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 970571

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid (CID 78969335) is 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid is O=C(O)C1(Nc2ccccc2C(F)(F)F)CCOCC1.
What is the InChIKey of 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid?
The InChIKey is NLCDINQVHSUZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)9-3-1-2-4-10(9)17-12(11(18)19)5-7-20-8-6-12/h1-4,17H,5-8H2,(H,18,19).
What are the key properties of 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid?
4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 78969335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).