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

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Related Compounds

6-(trifluoromethyl)phenanthrene-1-carboxylic acid
CID 625892
7-(trifluoromethyl)quinoline-5-carboxylic acid
CID 617812
2-chloro-5-(trifluoromethyl)quinoline-3-carboxylic acid
CID 87479875
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
6-(trifluoromethyl)quinoline-8-carboxylic acid
CID 129318996
2-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxylic acid
CID 133054559
2-bromo-4-(trifluoromethyl)quinoline-8-carboxylic acid
CID 11120769
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
9-oxo-7-(trifluoromethyl)-10H-acridine-4-carboxylic acid
CID 10566636
7-(trifluoromethyl)isoquinoline-5-carboxylic acid
CID 155896607
5-(trifluoromethyl)naphthalen-1-ol
CID 90487530
2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 23450801

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).