3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid

C13H6F6O2 — CID 142668987

IUPAC3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2c(C(F)(F)F)cccc12
InChIInChI=1S/C13H6F6O2/c14-12(15,16)6-4-8-7(9(5-6)11(20)21)2-1-3-10(8)13(17,18)19/h1-5H,(H,20,21)
InChIKeyQJWJFFGZXTXZCV-UHFFFAOYSA-N
MW308.18 g/mol
LogP4.58
Rot. Bonds1

About 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid

3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid (PubChem CID 142668987) has the molecular formula C13H6F6O2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid
PubChem CID142668987
Molecular FormulaC13H6F6O2
Molecular Weight308.18 g/mol
Exact Mass308.03
IUPAC Name3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2c(C(F)(F)F)cccc12
InChIInChI=1S/C13H6F6O2/c14-12(15,16)6-4-8-7(9(5-6)11(20)21)2-1-3-10(8)13(17,18)19/h1-5H,(H,20,21)
InChIKeyQJWJFFGZXTXZCV-UHFFFAOYSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid?
The IUPAC name of 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid (CID 142668987) is 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cc2c(C(F)(F)F)cccc12.
What is the InChIKey of 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid?
The InChIKey is QJWJFFGZXTXZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6O2/c14-12(15,16)6-4-8-7(9(5-6)11(20)21)2-1-3-10(8)13(17,18)19/h1-5H,(H,20,21).
What are the key properties of 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid?
3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid has a molecular weight of 308.18 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 142668987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).