(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate

C19H21F4NO2 — CID 91233037

IUPAC(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(F)c(F)c(COC(=O)C2C(C(C)C(C)C#N)C2(C)C)c(F)c1F
InChIInChI=1S/C19H21F4NO2/c1-8(6-24)9(2)12-13(19(12,4)5)18(25)26-7-11-16(22)14(20)10(3)15(21)17(11)23/h8-9,12-13H,7H2,1-5H3
InChIKeyACUCNXXCCXGYCV-UHFFFAOYSA-N
MW371.37 g/mol
LogP4.66
Rot. Bonds5

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

(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 91233037) has the molecular formula C19H21F4NO2 and a molecular weight of 371.37 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID91233037
Molecular FormulaC19H21F4NO2
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(F)c(F)c(COC(=O)C2C(C(C)C(C)C#N)C2(C)C)c(F)c1F
InChIInChI=1S/C19H21F4NO2/c1-8(6-24)9(2)12-13(19(12,4)5)18(25)26-7-11-16(22)14(20)10(3)15(21)17(11)23/h8-9,12-13H,7H2,1-5H3
InChIKeyACUCNXXCCXGYCV-UHFFFAOYSA-N
XLogP4.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate (CID 91233037) is (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(F)c(F)c(COC(=O)C2C(C(C)C(C)C#N)C2(C)C)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ACUCNXXCCXGYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4NO2/c1-8(6-24)9(2)12-13(19(12,4)5)18(25)26-7-11-16(22)14(20)10(3)15(21)17(11)23/h8-9,12-13H,7H2,1-5H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 4.66, 5 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-(3-cyanobutan-2-yl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 91233037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).