2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid

C15H18F2O2 — CID 82828421

IUPAC2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid
SMILESCc1ccc(F)c(C2CCCCCC2C(=O)O)c1F
InChIInChI=1S/C15H18F2O2/c1-9-7-8-12(16)13(14(9)17)10-5-3-2-4-6-11(10)15(18)19/h7-8,10-11H,2-6H2,1H3,(H,18,19)
InChIKeyGRUBWAPVDXHDRC-UHFFFAOYSA-N
MW268.30 g/mol
LogP4.02
Rot. Bonds2

About 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid

2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid (PubChem CID 82828421) has the molecular formula C15H18F2O2 and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid
PubChem CID82828421
Molecular FormulaC15H18F2O2
Molecular Weight268.30 g/mol
Exact Mass268.13
IUPAC Name2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid
SMILESCc1ccc(F)c(C2CCCCCC2C(=O)O)c1F
InChIInChI=1S/C15H18F2O2/c1-9-7-8-12(16)13(14(9)17)10-5-3-2-4-6-11(10)15(18)19/h7-8,10-11H,2-6H2,1H3,(H,18,19)
InChIKeyGRUBWAPVDXHDRC-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid (CID 82828421) is 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid is Cc1ccc(F)c(C2CCCCCC2C(=O)O)c1F.
What is the InChIKey of 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid?
The InChIKey is GRUBWAPVDXHDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O2/c1-9-7-8-12(16)13(14(9)17)10-5-3-2-4-6-11(10)15(18)19/h7-8,10-11H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid?
2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid has a molecular weight of 268.30 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 82828421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).