1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

C14H12F2O2 — CID 170991641

IUPAC1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(F)C=C(c2ccccc2)C=CC1(F)C(=O)O
InChIInChI=1S/C14H12F2O2/c1-13(15)9-11(10-5-3-2-4-6-10)7-8-14(13,16)12(17)18/h2-9H,1H3,(H,17,18)
InChIKeyASHRVGQXLAHDRO-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.16
Rot. Bonds2

About 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 170991641) has the molecular formula C14H12F2O2 and a molecular weight of 250.24 g/mol. Its IUPAC name is 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID170991641
Molecular FormulaC14H12F2O2
Molecular Weight250.24 g/mol
Exact Mass250.08
IUPAC Name1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(F)C=C(c2ccccc2)C=CC1(F)C(=O)O
InChIInChI=1S/C14H12F2O2/c1-13(15)9-11(10-5-3-2-4-6-10)7-8-14(13,16)12(17)18/h2-9H,1H3,(H,17,18)
InChIKeyASHRVGQXLAHDRO-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 170991641) is 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is CC1(F)C=C(c2ccccc2)C=CC1(F)C(=O)O.
What is the InChIKey of 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ASHRVGQXLAHDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O2/c1-13(15)9-11(10-5-3-2-4-6-10)7-8-14(13,16)12(17)18/h2-9H,1H3,(H,17,18).
What are the key properties of 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 250.24 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 170991641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).