2-(difluoromethyl)naphthalene-1-carboxylic acid

C12H8F2O2 — CID 118854351

IUPAC2-(difluoromethyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(C(F)F)ccc2ccccc12
InChIInChI=1S/C12H8F2O2/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-6,11H,(H,15,16)
InChIKeyMTAVJMZPUGMVAA-UHFFFAOYSA-N
MW222.19 g/mol
LogP3.48
Rot. Bonds2

About 2-(difluoromethyl)naphthalene-1-carboxylic acid

2-(difluoromethyl)naphthalene-1-carboxylic acid (PubChem CID 118854351) has the molecular formula C12H8F2O2 and a molecular weight of 222.19 g/mol. Its IUPAC name is 2-(difluoromethyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)naphthalene-1-carboxylic acid
PubChem CID118854351
Molecular FormulaC12H8F2O2
Molecular Weight222.19 g/mol
Exact Mass222.05
IUPAC Name2-(difluoromethyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(C(F)F)ccc2ccccc12
InChIInChI=1S/C12H8F2O2/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-6,11H,(H,15,16)
InChIKeyMTAVJMZPUGMVAA-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)naphthalene-1-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)naphthalene-1-carboxylic acid (CID 118854351) is 2-(difluoromethyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)naphthalene-1-carboxylic acid is O=C(O)c1c(C(F)F)ccc2ccccc12.
What is the InChIKey of 2-(difluoromethyl)naphthalene-1-carboxylic acid?
The InChIKey is MTAVJMZPUGMVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O2/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h1-6,11H,(H,15,16).
What are the key properties of 2-(difluoromethyl)naphthalene-1-carboxylic acid?
2-(difluoromethyl)naphthalene-1-carboxylic acid has a molecular weight of 222.19 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 118854351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).