4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

C24H17ClF6N2O — CID 44524661

IUPAC4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(Cl)cc2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H17ClF6N2O/c25-18-6-9-20(10-7-18)34-12-11-33(15-17-3-1-2-4-21(17)23(26,27)28)19-8-5-16(14-32)22(13-19)24(29,30)31/h1-10,13H,11-12,15H2
InChIKeyRLLUUEZRGQUFCB-UHFFFAOYSA-N
MW498.85 g/mol
LogP7.33
Rot. Bonds7

About 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 44524661) has the molecular formula C24H17ClF6N2O and a molecular weight of 498.85 g/mol. Its IUPAC name is 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID44524661
Molecular FormulaC24H17ClF6N2O
Molecular Weight498.85 g/mol
Exact Mass498.09
IUPAC Name4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(Cl)cc2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H17ClF6N2O/c25-18-6-9-20(10-7-18)34-12-11-33(15-17-3-1-2-4-21(17)23(26,27)28)19-8-5-16(14-32)22(13-19)24(29,30)31/h1-10,13H,11-12,15H2
InChIKeyRLLUUEZRGQUFCB-UHFFFAOYSA-N
XLogP7.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
CID 91408087
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86623735
4-[(2,3-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001412
4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11718980
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 87523390
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 86644667
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 44524661) is 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCOc2ccc(Cl)cc2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RLLUUEZRGQUFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N2O/c25-18-6-9-20(10-7-18)34-12-11-33(15-17-3-1-2-4-21(17)23(26,27)28)19-8-5-16(14-32)22(13-19)24(29,30)31/h1-10,13H,11-12,15H2.
What are the key properties of 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 498.85 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44524661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).