methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate

C8H8F2O2 — CID 150388160

IUPACmethyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(F)F
InChIInChI=1S/C8H8F2O2/c1-12-7(11)6-4-2-3-5-8(6,9)10/h2-6H,1H3
InChIKeyHBDJGUKHBIZXBP-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.54
Rot. Bonds1

About methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate

methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 150388160) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
PubChem CID150388160
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namemethyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(F)F
InChIInChI=1S/C8H8F2O2/c1-12-7(11)6-4-2-3-5-8(6,9)10/h2-6H,1H3
InChIKeyHBDJGUKHBIZXBP-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-difluorocyclohexa-2,4-diene-1-carboxamide
CID 150573434
2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone
CID 97303738
6-methoxy-6-methylcyclohexa-2,4-diene-1-carbohydrazide
CID 151394217
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
methyl (1R,4S)-5,5-dimethoxy-4-methylcyclopent-2-ene-1-carboxylate
CID 131858896
methyl 2,2-dimethylspiro[2.4]hepta-4,6-diene-1-carboxylate
CID 130382338
methyl 6-[(dodecyldisulfanyl)methylsulfanyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 150111454
methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
CID 167239486
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
CID 19367926
5,5,6-trifluorocyclohexa-1,3-diene
CID 22125476
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate (CID 150388160) is methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(F)F.
What is the InChIKey of methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is HBDJGUKHBIZXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-12-7(11)6-4-2-3-5-8(6,9)10/h2-6H,1H3.
What are the key properties of methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate?
methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 174.15 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 150388160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).