(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C18H17F4NO2 — CID 58193085

IUPAC(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C
InChIInChI=1S/C18H17F4NO2/c1-8(6-23)5-11-12(18(11,3)4)17(24)25-7-10-15(21)13(19)9(2)14(20)16(10)22/h5,11-12H,7H2,1-4H3
InChIKeyPNTJAINOSYOQDB-UHFFFAOYSA-N
MW355.33 g/mol
LogP4.34
Rot. Bonds4

About (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 58193085) has the molecular formula C18H17F4NO2 and a molecular weight of 355.33 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID58193085
Molecular FormulaC18H17F4NO2
Molecular Weight355.33 g/mol
Exact Mass355.12
IUPAC Name(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C
InChIInChI=1S/C18H17F4NO2/c1-8(6-23)5-11-12(18(11,3)4)17(24)25-7-10-15(21)13(19)9(2)14(20)16(10)22/h5,11-12H,7H2,1-4H3
InChIKeyPNTJAINOSYOQDB-UHFFFAOYSA-N
XLogP4.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 54.34
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 (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 58193085) is (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C#N)=CC1C(C(=O)OCc2c(F)c(F)c(C)c(F)c2F)C1(C)C.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PNTJAINOSYOQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO2/c1-8(6-23)5-11-12(18(11,3)4)17(24)25-7-10-15(21)13(19)9(2)14(20)16(10)22/h5,11-12H,7H2,1-4H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 355.33 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 58193085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).