methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate

C8H8F2O2 — CID 150388444

IUPACmethyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(F)(F)C1
InChIInChI=1S/C8H8F2O2/c1-12-7(11)6-3-2-4-8(9,10)5-6/h2-4H,5H2,1H3
InChIKeyHBERMXABHOIFKE-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.68
Rot. Bonds1

About methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate

methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 150388444) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate
PubChem CID150388444
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namemethyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(F)(F)C1
InChIInChI=1S/C8H8F2O2/c1-12-7(11)6-3-2-4-8(9,10)5-6/h2-4H,5H2,1H3
InChIKeyHBERMXABHOIFKE-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate
CID 135053778
diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate
CID 11346510
Ethyl 2-methyl-6,6,7,7,8,8,9,9-octafluoro-2,4-nonadienoate
CID 129801462
ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-enoate
CID 135008908
Methyl benzo[a]heptalene-7-carboxylate
CID 639368
Methyl cyclohexa-1,3-diene-1-carboxylate
CID 12616847
Propylpyranone
CID 19860913
methyl (E)-7,7-difluoro-2-propylhept-2-enoate
CID 15512408
4-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5H-2-benzofuran-1,3-dione
CID 21662179
ethyl (Z)-4,4-difluoro-2-propylpent-2-enoate
CID 58725306
ethyl (2E)-4,4-difluoro-2-propylpent-2-enoate
CID 58725318

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate (CID 150388444) is methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(F)(F)C1.
What is the InChIKey of methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HBERMXABHOIFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-12-7(11)6-3-2-4-8(9,10)5-6/h2-4H,5H2,1H3.
What are the key properties of methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate?
methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 174.15 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 150388444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).