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

C17H14F5NO2 — CID 54304763

IUPACtrans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(F)C#N)C2(C)C)c(F)c1F
InChIInChI=1S/C17H14F5NO2/c1-7-12(19)14(21)9(15(22)13(7)20)6-25-16(24)11-10(17(11,2)3)4-8(18)5-23/h4,10-11H,6H2,1-3H3/t10-,11-/m0/s1
InChIKeySGSJVSHRNHMPGA-QWRGUYRKSA-N
MW359.29 g/mol
LogP4.24
Rot. Bonds4

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

trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54304763) has the molecular formula C17H14F5NO2 and a molecular weight of 359.29 g/mol. Its IUPAC name is trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54304763
Molecular FormulaC17H14F5NO2
Molecular Weight359.29 g/mol
Exact Mass359.09
IUPAC Nametrans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](C=C(F)C#N)C2(C)C)c(F)c1F
InChIInChI=1S/C17H14F5NO2/c1-7-12(19)14(21)9(15(22)13(7)20)6-25-16(24)11-10(17(11,2)3)4-8(18)5-23/h4,10-11H,6H2,1-3H3/t10-,11-/m0/s1
InChIKeySGSJVSHRNHMPGA-QWRGUYRKSA-N
XLogP4.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.24
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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Related Compounds

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-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 58193085
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
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 15515189
cis-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11738994
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
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123929605
[2,3,5,6-tetrafluoro-4-(2-hydroxyethyl)phenyl]methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 76660828
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-(methoxymethyl)phenyl]methyl 3-(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173167742
[2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)phenyl]methyl 3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123250465

Frequently Asked Questions

What is the IUPAC name of trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54304763) is trans-(2,3,5,6-tetrafluoro-4-methylphenyl)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-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is 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-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SGSJVSHRNHMPGA-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H14F5NO2/c1-7-12(19)14(21)9(15(22)13(7)20)6-25-16(24)11-10(17(11,2)3)4-8(18)5-23/h4,10-11H,6H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 359.29 g/mol, XLogP of 4.24, 4 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-methylphenyl)methyl (1R,3R)-3-(2-cyano-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54304763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).