2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C13H14F2O2 — CID 150568467

IUPAC2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC1c2ccccc2CCC1(C(=O)O)C(F)F
InChIInChI=1S/C13H14F2O2/c1-8-10-5-3-2-4-9(10)6-7-13(8,11(14)15)12(16)17/h2-5,8,11H,6-7H2,1H3,(H,16,17)
InChIKeyILICWUZVWQVNDS-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.07
Rot. Bonds2

About 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 150568467) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID150568467
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC1c2ccccc2CCC1(C(=O)O)C(F)F
InChIInChI=1S/C13H14F2O2/c1-8-10-5-3-2-4-9(10)6-7-13(8,11(14)15)12(16)17/h2-5,8,11H,6-7H2,1H3,(H,16,17)
InChIKeyILICWUZVWQVNDS-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;3,3,4-trimethyl-2,4-dihydro-1H-naphthalene
CID 144627075
(1aR,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylic acid
CID 124670632
2-(difluoromethyl)-1,3-dihydroindene-2-carboxylic acid
CID 103512867
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
4-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 79423048
5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
CID 59125395
3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid
CID 116995626
(1R,2R)-1-methyl-2-phenyl-1,3-dihydroinden-2-ol
CID 14449205
3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxylic acid
CID 65069110
cadmium;bis(2,3-dihydro-1H-indene-1-carboxylic acid)
CID 162540344
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 150568467) is 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CC1c2ccccc2CCC1(C(=O)O)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is ILICWUZVWQVNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-8-10-5-3-2-4-9(10)6-7-13(8,11(14)15)12(16)17/h2-5,8,11H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 150568467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).