methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate

C9H10F2O2 — CID 123193413

IUPACmethyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(F)C(C)=CC1F
InChIInChI=1S/C9H10F2O2/c1-5-3-8(11)6(4-7(5)10)9(12)13-2/h3-4,6,8H,1-2H3
InChIKeySBXGEXWFGRDWQI-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.93
Rot. Bonds1

About methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate

methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 123193413) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID123193413
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Namemethyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(F)C(C)=CC1F
InChIInChI=1S/C9H10F2O2/c1-5-3-8(11)6(4-7(5)10)9(12)13-2/h3-4,6,8H,1-2H3
InChIKeySBXGEXWFGRDWQI-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2,4-cyclohexadiene-1-carboxylate
CID 556312
Ethyl cyclohexa-2,4-diene-1-carboxylate
CID 22445354
Ethyl 2-[4-(fluoromethylidene)cyclohexa-1,5-dien-1-yl]acetate
CID 54372500
3-(1-Fluoroethenyl)-2-methylpent-3-enoic acid
CID 56974742
Ethyl 2-[4-(fluoromethylidene)cyclohexa-2,5-dien-1-yl]acetate
CID 67783464
Methyl 2-[4-(2-fluoro-2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanoate
CID 71098397
Methyl 2-fluoro-4-methyl-2-propan-2-ylpent-3-enoate
CID 88573882
Methyl 4-methyl-2-sulfanyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 88882506
Methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate
CID 89279256
methyl (3Z,4Z)-3-ethylidene-6-fluorohepta-4,6-dienoate
CID 89324339
Methyl 2-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)acetate
CID 89383872
Methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate
CID 90248693

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate (CID 123193413) is methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=C(F)C(C)=CC1F.
What is the InChIKey of methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is SBXGEXWFGRDWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2/c1-5-3-8(11)6(4-7(5)10)9(12)13-2/h3-4,6,8H,1-2H3.
What are the key properties of methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 188.17 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-difluoro-4-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 123193413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).