[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate

C22H20F3NO3 — CID 12953348

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-20(2)18(21(20,3)22(23,24)25)19(27)29-17(13-26)14-8-7-11-16(12-14)28-15-9-5-4-6-10-15/h4-12,17-18H,1-3H3
InChIKeyGFJNJHOYVDYUMI-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.81
Rot. Bonds5

About [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate

[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 12953348) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID12953348
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-20(2)18(21(20,3)22(23,24)25)19(27)29-17(13-26)14-8-7-11-16(12-14)28-15-9-5-4-6-10-15/h4-12,17-18H,1-3H3
InChIKeyGFJNJHOYVDYUMI-UHFFFAOYSA-N
XLogP5.81
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
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
[cyano-[3-(2,3,4,5,6-pentadeuterio(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyphenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 169440431
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-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate
CID 13344944
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
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate
CID 13044707

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate (CID 12953348) is [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate is CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C(F)(F)F.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is GFJNJHOYVDYUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-20(2)18(21(20,3)22(23,24)25)19(27)29-17(13-26)14-8-7-11-16(12-14)28-15-9-5-4-6-10-15/h4-12,17-18H,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate?
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12953348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).