4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H14F6O2 — CID 54039299

IUPAC4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1C(C=C(F)F)C1(C)C)C(F)=CCC(F)(F)F
InChIInChI=1S/C15H14F6O2/c1-4-10(9(16)5-6-15(19,20)21)23-13(22)12-8(7-11(17)18)14(12,2)3/h1,5,7-8,10,12H,6H2,2-3H3
InChIKeyLLEXMBHMRRDZPK-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.39
Rot. Bonds5

About 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54039299) has the molecular formula C15H14F6O2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54039299
Molecular FormulaC15H14F6O2
Molecular Weight340.26 g/mol
Exact Mass340.09
IUPAC Name4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1C(C=C(F)F)C1(C)C)C(F)=CCC(F)(F)F
InChIInChI=1S/C15H14F6O2/c1-4-10(9(16)5-6-15(19,20)21)23-13(22)12-8(7-11(17)18)14(12,2)3/h1,5,7-8,10,12H,6H2,2-3H3
InChIKeyLLEXMBHMRRDZPK-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54121965
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 6434488
(6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54367597
hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911439
octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911441
cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 150476126
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 151135881
3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid
CID 66896847
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 175504935
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004

Frequently Asked Questions

What is the IUPAC name of 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54039299) is 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is C#CC(OC(=O)C1C(C=C(F)F)C1(C)C)C(F)=CCC(F)(F)F.
What is the InChIKey of 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LLEXMBHMRRDZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O2/c1-4-10(9(16)5-6-15(19,20)21)23-13(22)12-8(7-11(17)18)14(12,2)3/h1,5,7-8,10,12H,6H2,2-3H3.
What are the key properties of 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7,7-tetrafluorohept-4-en-1-yn-3-yl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54039299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).