4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile

C20H18F4N2O — CID 11581656

IUPAC4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(F)cc2)CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C20H18F4N2O/c21-16-4-7-18(8-5-16)27-10-9-26(13-14-1-2-14)17-6-3-15(12-25)19(11-17)20(22,23)24/h3-8,11,14H,1-2,9-10,13H2
InChIKeyIWMWIWURKAESOO-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.01
Rot. Bonds7

About 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile

4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11581656) has the molecular formula C20H18F4N2O and a molecular weight of 378.37 g/mol. Its IUPAC name is 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11581656
Molecular FormulaC20H18F4N2O
Molecular Weight378.37 g/mol
Exact Mass378.14
IUPAC Name4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(F)cc2)CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C20H18F4N2O/c21-16-4-7-18(8-5-16)27-10-9-26(13-14-1-2-14)17-6-3-15(12-25)19(11-17)20(22,23)24/h3-8,11,14H,1-2,9-10,13H2
InChIKeyIWMWIWURKAESOO-UHFFFAOYSA-N
XLogP5.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

((4-((2-(4-Cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)malononitrile
CID 104687
Propanedinitrile, ((4-((2-(2-cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)-
CID 104688
4-[2-(4-Chlorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524661
4-[2-(4-Chloro-3-fluorophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524665
4-[2-(4-Cyanophenoxy)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44524667
N-[4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
CID 44524670
4-[2-[4-(3-Oxobutyl)phenoxy]ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 44529168
US9809583, Example 28
CID 126600158
US9809583, Example 11
CID 126600191
US9809583, Example 33
CID 126600237
US9809583, Example 13
CID 126600254
Preparation of t-butyl(4-hydroxybenzyl)carbamate
CID 126600385

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile (CID 11581656) is 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCOc2ccc(F)cc2)CC2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IWMWIWURKAESOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O/c21-16-4-7-18(8-5-16)27-10-9-26(13-14-1-2-14)17-6-3-15(12-25)19(11-17)20(22,23)24/h3-8,11,14H,1-2,9-10,13H2.
What are the key properties of 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 378.37 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl-[2-(4-fluorophenoxy)ethyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11581656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).