ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate

C12H14F2O2 — CID 143545774

IUPACethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1=CC(C)C=CC=C1
InChIInChI=1S/C12H14F2O2/c1-3-16-11(15)12(13,14)10-7-5-4-6-9(2)8-10/h4-9H,3H2,1-2H3
InChIKeyZZUGGGYUDRLYOU-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.87
Rot. Bonds3

About ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate

ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate (PubChem CID 143545774) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate
PubChem CID143545774
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1=CC(C)C=CC=C1
InChIInChI=1S/C12H14F2O2/c1-3-16-11(15)12(13,14)10-7-5-4-6-9(2)8-10/h4-9H,3H2,1-2H3
InChIKeyZZUGGGYUDRLYOU-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(5-bromo-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-2,2-difluoroacetate
CID 162575586
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate
CID 101130490
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
CID 64985126
ethyl 2,2-difluoro-2-[(1S,2S)-2-methyl-3-oxocyclohexyl]acetate
CID 102436743
ethyl 2-(7-acetyl-5-methyl-4,5-dihydroazocin-2-yl)-2,2-difluoroacetate
CID 162575827
ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
CID 102436736
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate (CID 143545774) is ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate is CCOC(=O)C(F)(F)C1=CC(C)C=CC=C1.
What is the InChIKey of ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate?
The InChIKey is ZZUGGGYUDRLYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-16-11(15)12(13,14)10-7-5-4-6-9(2)8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate?
ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate has a molecular weight of 228.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate is sourced from PubChem (CID 143545774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).