cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H16F5NO2 — CID 123929605

IUPACcis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC=CC(C#N)=C[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C1(C)C
InChIInChI=1S/C19H16F5NO2/c1-4-5-9(7-25)6-11-12(19(11,2)3)18(26)27-8-10-13(20)15(22)17(24)16(23)14(10)21/h4-6,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyYYPFZIGODSUDEG-NEPJUHHUSA-N
MW385.33 g/mol
LogP4.72
Rot. Bonds5

About cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 123929605) has the molecular formula C19H16F5NO2 and a molecular weight of 385.33 g/mol. Its IUPAC name is cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID123929605
Molecular FormulaC19H16F5NO2
Molecular Weight385.33 g/mol
Exact Mass385.11
IUPAC Namecis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC=CC(C#N)=C[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C1(C)C
InChIInChI=1S/C19H16F5NO2/c1-4-5-9(7-25)6-11-12(19(11,2)3)18(26)27-8-10-13(20)15(22)17(24)16(23)14(10)21/h4-6,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyYYPFZIGODSUDEG-NEPJUHHUSA-N
XLogP4.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 54.72
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z,3E)-2-cyanopenta-1,3-dienyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53466752
[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123250465
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 23730914
cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(Z)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88558867
cis-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1R,3R)-3-[(E)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88558868
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 58193085
trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54304763
cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 86652078
[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 76660828
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 15515195
cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11738994
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 3-(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173167742

Frequently Asked Questions

What is the IUPAC name of cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 123929605) is cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate is CC=CC(C#N)=C[C@@H]1[C@@H](C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C1(C)C.
What is the InChIKey of cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is YYPFZIGODSUDEG-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H16F5NO2/c1-4-5-9(7-25)6-11-12(19(11,2)3)18(26)27-8-10-13(20)15(22)17(24)16(23)14(10)21/h4-6,11-12H,8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 385.33 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 123929605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).