[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate

C22H21F3N2O3 — CID 13080316

IUPAC[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate
SMILESCC1(C)C(OCC(F)(F)F)C1C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C22H21F3N2O3/c1-21(2)18(19(21)29-13-22(23,24)25)20(28)30-17(12-26)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,17-19,27H,13H2,1-2H3
InChIKeyIGZOYWSLKLTBSA-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.14
Rot. Bonds7

About [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate

[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate (PubChem CID 13080316) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate
PubChem CID13080316
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate
SMILESCC1(C)C(OCC(F)(F)F)C1C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C22H21F3N2O3/c1-21(2)18(19(21)29-13-22(23,24)25)20(28)30-17(12-26)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,17-19,27H,13H2,1-2H3
InChIKeyIGZOYWSLKLTBSA-UHFFFAOYSA-N
XLogP5.14
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
CID 13080317
[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 13106627
[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 13080308
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901015
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901016
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 118041385
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
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(3-methylbutoxy)cyclopropane-1-carboxylate
CID 23338858
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
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
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

Frequently Asked Questions

What is the IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate?
The IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate (CID 13080316) is [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate.
What is the SMILES notation for [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate?
The canonical SMILES for [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate is CC1(C)C(OCC(F)(F)F)C1C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1.
What is the InChIKey of [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate?
The InChIKey is IGZOYWSLKLTBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-21(2)18(19(21)29-13-22(23,24)25)20(28)30-17(12-26)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,17-19,27H,13H2,1-2H3.
What are the key properties of [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate?
[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate is sourced from PubChem (CID 13080316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).