[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C23H23F3N2O2 — CID 13106627

IUPAC[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1(C)C
InChIInChI=1S/C23H23F3N2O2/c1-21(2)19(22(21,3)4)20(29)30-18(13-27)14-6-5-7-17(12-14)28-16-10-8-15(9-11-16)23(24,25)26/h5-12,18-19,28H,1-4H3
InChIKeyBOTTXGUFTPBGSR-UHFFFAOYSA-N
MW416.44 g/mol
LogP6.24
Rot. Bonds5

About [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate

[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 13106627) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID13106627
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1(C)C
InChIInChI=1S/C23H23F3N2O2/c1-21(2)19(22(21,3)4)20(29)30-18(13-27)14-6-5-7-17(12-14)28-16-10-8-15(9-11-16)23(24,25)26/h5-12,18-19,28H,1-4H3
InChIKeyBOTTXGUFTPBGSR-UHFFFAOYSA-N
XLogP6.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 13080308
[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate
CID 13080316
[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 13244095
[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
CID 13080317
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
[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
[[3-(4-chlorophenoxy)phenyl]-cyanomethyl] 2,3-dichloro-2-(difluoromethyl)-3-methylcyclopropane-1-carboxylate
CID 13044707
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
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
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527

Frequently Asked Questions

What is the IUPAC name of [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 13106627) is [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OC(C#N)c2cccc(Nc3ccc(C(F)(F)F)cc3)c2)C1(C)C.
What is the InChIKey of [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is BOTTXGUFTPBGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-21(2)19(22(21,3)4)20(29)30-18(13-27)14-6-5-7-17(12-14)28-16-10-8-15(9-11-16)23(24,25)26/h5-12,18-19,28H,1-4H3.
What are the key properties of [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13106627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).