4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile

C21H20F6N2O2 — CID 143126220

IUPAC4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile
SMILESCCCC(COc1ccc(CN)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O2/c1-2-3-17(31-16-7-5-14(11-29)19(9-16)21(25,26)27)12-30-15-6-4-13(10-28)18(8-15)20(22,23)24/h4-9,17H,2-3,10,12,28H2,1H3
InChIKeyHULFQUDPGJATRZ-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.68
Rot. Bonds8

About 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile

4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 143126220) has the molecular formula C21H20F6N2O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile
PubChem CID143126220
Molecular FormulaC21H20F6N2O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile
SMILESCCCC(COc1ccc(CN)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O2/c1-2-3-17(31-16-7-5-14(11-29)19(9-16)21(25,26)27)12-30-15-6-4-13(10-28)18(8-15)20(22,23)24/h4-9,17H,2-3,10,12,28H2,1H3
InChIKeyHULFQUDPGJATRZ-UHFFFAOYSA-N
XLogP5.68
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 11681847
4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 11709805
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
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
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
[4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine
CID 162581452
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
[4-octoxy-2-(trifluoromethyl)phenyl]methanamine
CID 43320906
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate
CID 90849028

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile (CID 143126220) is 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile is CCCC(COc1ccc(CN)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HULFQUDPGJATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O2/c1-2-3-17(31-16-7-5-14(11-29)19(9-16)21(25,26)27)12-30-15-6-4-13(10-28)18(8-15)20(22,23)24/h4-9,17H,2-3,10,12,28H2,1H3.
What are the key properties of 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile?
4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 446.39 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143126220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).