[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate

C17H15Cl3FNO2 — CID 88784729

IUPAC[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)C(F)(Cl)Cl)C1C(=O)OC(C#N)c1ccccc1
InChIInChI=1S/C17H15Cl3FNO2/c1-16(2)11(8-13(18)17(19,20)21)14(16)15(23)24-12(9-22)10-6-4-3-5-7-10/h3-8,11-12,14H,1-2H3
InChIKeyABIGQJVWWRKNFI-UHFFFAOYSA-N
MW390.67 g/mol
LogP5.29
Rot. Bonds5

About [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate

[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 88784729) has the molecular formula C17H15Cl3FNO2 and a molecular weight of 390.67 g/mol. Its IUPAC name is [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID88784729
Molecular FormulaC17H15Cl3FNO2
Molecular Weight390.67 g/mol
Exact Mass389.02
IUPAC Name[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)C(F)(Cl)Cl)C1C(=O)OC(C#N)c1ccccc1
InChIInChI=1S/C17H15Cl3FNO2/c1-16(2)11(8-13(18)17(19,20)21)14(16)15(23)24-12(9-22)10-6-4-3-5-7-10/h3-8,11-12,14H,1-2H3
InChIKeyABIGQJVWWRKNFI-UHFFFAOYSA-N
XLogP5.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87193255
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54259915
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,4-trifluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88774655
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454
cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54005947
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 123886222
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552

Frequently Asked Questions

What is the IUPAC name of [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate (CID 88784729) is [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)C(F)(Cl)Cl)C1C(=O)OC(C#N)c1ccccc1.
What is the InChIKey of [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is ABIGQJVWWRKNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3FNO2/c1-16(2)11(8-13(18)17(19,20)21)14(16)15(23)24-12(9-22)10-6-4-3-5-7-10/h3-8,11-12,14H,1-2H3.
What are the key properties of [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate?
[cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 390.67 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(phenyl)methyl] 2,2-dimethyl-3-(2,3,3-trichloro-3-fluoroprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 88784729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).