[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C23H22ClF2NO2 — CID 13244095

IUPAC[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2cccc(C(F)(F)c3ccc(Cl)cc3)c2)C1(C)C
InChIInChI=1S/C23H22ClF2NO2/c1-21(2)19(22(21,3)4)20(28)29-18(13-27)14-6-5-7-16(12-14)23(25,26)15-8-10-17(24)11-9-15/h5-12,18-19H,1-4H3
InChIKeyDJIDFFLQEHSVAX-UHFFFAOYSA-N
MW417.88 g/mol
LogP6.27
Rot. Bonds5

About [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 13244095) has the molecular formula C23H22ClF2NO2 and a molecular weight of 417.88 g/mol. Its IUPAC name is [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID13244095
Molecular FormulaC23H22ClF2NO2
Molecular Weight417.88 g/mol
Exact Mass417.13
IUPAC Name[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2cccc(C(F)(F)c3ccc(Cl)cc3)c2)C1(C)C
InChIInChI=1S/C23H22ClF2NO2/c1-21(2)19(22(21,3)4)20(28)29-18(13-27)14-6-5-7-16(12-14)23(25,26)15-8-10-17(24)11-9-15/h5-12,18-19H,1-4H3
InChIKeyDJIDFFLQEHSVAX-UHFFFAOYSA-N
XLogP6.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.88
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-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

Related Compounds

[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 13106627
[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate
CID 13044707
[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
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348
[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 13080308
[cyano-(6-methoxynaphthalen-2-yl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 46229625
[cyano-[3-(4-methylphenoxy)phenyl]methyl] 2-(fluoromethyl)-2,3,3-trimethylcyclopropane-1-carboxylate
CID 13344944
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
[(R)-(4-chlorophenyl)-cyanomethyl] methyl carbonate
CID 102420635
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

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 13244095) is [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OC(C#N)c2cccc(C(F)(F)c3ccc(Cl)cc3)c2)C1(C)C.
What is the InChIKey of [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is DJIDFFLQEHSVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2NO2/c1-21(2)19(22(21,3)4)20(28)29-18(13-27)14-6-5-7-16(12-14)23(25,26)15-8-10-17(24)11-9-15/h5-12,18-19H,1-4H3.
What are the key properties of [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 417.88 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13244095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).