trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H14F5NO2 — CID 54057060

IUPACtrans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C=Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(F)C#N)C2(C)C)c(F)c1F
InChIInChI=1S/C19H14F5NO2/c1-4-5-10-14(21)16(23)11(17(24)15(10)22)8-27-18(26)13-12(19(13,2)3)6-9(20)7-25/h5-6,12-13H,1,8H2,2-3H3/t12-,13-/m0/s1
InChIKeyLWZLLBILVHITTR-STQMWFEESA-N
MW383.32 g/mol
LogP4.73
Rot. Bonds5

About trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54057060) has the molecular formula C19H14F5NO2 and a molecular weight of 383.32 g/mol. Its IUPAC name is trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54057060
Molecular FormulaC19H14F5NO2
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Nametrans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C=Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(F)C#N)C2(C)C)c(F)c1F
InChIInChI=1S/C19H14F5NO2/c1-4-5-10-14(21)16(23)11(17(24)15(10)22)8-27-18(26)13-12(19(13,2)3)6-9(20)7-25/h5-6,12-13H,1,8H2,2-3H3/t12-,13-/m0/s1
InChIKeyLWZLLBILVHITTR-STQMWFEESA-N
XLogP4.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54057060) is trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is C=C=Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(F)C#N)C2(C)C)c(F)c1F.
What is the InChIKey of trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LWZLLBILVHITTR-STQMWFEESA-N. The full InChI is InChI=1S/C19H14F5NO2/c1-4-5-10-14(21)16(23)11(17(24)15(10)22)8-27-18(26)13-12(19(13,2)3)6-9(20)7-25/h5-6,12-13H,1,8H2,2-3H3/t12-,13-/m0/s1.
What are the key properties of trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 383.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,3,5,6-tetrafluoro-4-propa-1,2-dienylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54057060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).