1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid

C19H13F3O3 — CID 68842049

IUPAC1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3O3/c20-19(21,22)14-8-5-12(6-9-14)11-25-17-15-4-2-1-3-13(15)7-10-16(17)18(23)24/h1-10H,11H2,(H,23,24)
InChIKeyXAEVUDYBDWAPSO-UHFFFAOYSA-N
MW346.30 g/mol
LogP5.14
Rot. Bonds4

About 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid

1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid (PubChem CID 68842049) has the molecular formula C19H13F3O3 and a molecular weight of 346.30 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid
PubChem CID68842049
Molecular FormulaC19H13F3O3
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3O3/c20-19(21,22)14-8-5-12(6-9-14)11-25-17-15-4-2-1-3-13(15)7-10-16(17)18(23)24/h1-10H,11H2,(H,23,24)
InChIKeyXAEVUDYBDWAPSO-UHFFFAOYSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid (CID 68842049) is 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid is O=C(O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The InChIKey is XAEVUDYBDWAPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O3/c20-19(21,22)14-8-5-12(6-9-14)11-25-17-15-4-2-1-3-13(15)7-10-16(17)18(23)24/h1-10H,11H2,(H,23,24).
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid?
1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid has a molecular weight of 346.30 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 68842049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).