4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile

C20H16F6N2O2 — CID 11561017

IUPAC4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F6N2O2/c1-13(29)15-3-5-16(6-4-15)30-9-8-28(12-19(21,22)23)18-7-2-14(11-27)10-17(18)20(24,25)26/h2-7,10H,8-9,12H2,1H3
InChIKeyIKYDPRAJHXESSV-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.23
Rot. Bonds7

About 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile

4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 11561017) has the molecular formula C20H16F6N2O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
PubChem CID11561017
Molecular FormulaC20H16F6N2O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F6N2O2/c1-13(29)15-3-5-16(6-4-15)30-9-8-28(12-19(21,22)23)18-7-2-14(11-27)10-17(18)20(24,25)26/h2-7,10H,8-9,12H2,1H3
InChIKeyIKYDPRAJHXESSV-UHFFFAOYSA-N
XLogP5.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
CID 87472182
2-[4-cyano-N-propyl-2-(trifluoromethyl)anilino]acetic acid
CID 122051561
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11718980
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-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
N-[2-(4-acetylphenoxy)ethyl]-N-methylacetamide
CID 82037432
1-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethanone
CID 176900313
benzyl N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 87523390
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile (CID 11561017) is 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile is CC(=O)c1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is IKYDPRAJHXESSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O2/c1-13(29)15-3-5-16(6-4-15)30-9-8-28(12-19(21,22)23)18-7-2-14(11-27)10-17(18)20(24,25)26/h2-7,10H,8-9,12H2,1H3.
What are the key properties of 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile?
4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 430.35 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylphenoxy)ethyl-(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11561017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).