4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile

C20H16F6N2O2 — CID 162581453

IUPAC4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C/c1ccc(OCCC(C)Oc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H16F6N2O2/c1-12(30-16-5-3-14(11-28)18(9-16)20(24,25)26)6-7-29-15-4-2-13(10-27)17(8-15)19(21,22)23/h2-5,8-10,12,27H,6-7H2,1H3/b27-10+
InChIKeyCFDUZWNSSKCKAK-YPXUMCKCSA-N
MW430.35 g/mol
LogP5.83
Rot. Bonds7

About 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile

4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 162581453) has the molecular formula C20H16F6N2O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile
PubChem CID162581453
Molecular FormulaC20H16F6N2O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C/c1ccc(OCCC(C)Oc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H16F6N2O2/c1-12(30-16-5-3-14(11-28)18(9-16)20(24,25)26)6-7-29-15-4-2-13(10-27)17(8-15)19(21,22)23/h2-5,8-10,12,27H,6-7H2,1H3/b27-10+
InChIKeyCFDUZWNSSKCKAK-YPXUMCKCSA-N
XLogP5.83
TPSA66.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
[4-[2-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)phenyl]methanimine
CID 162581452
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
5-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]pentan-1-ol
CID 152998795
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile
CID 162581460
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 11681847

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile (CID 162581453) is 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile is [H]/N=C/c1ccc(OCCC(C)Oc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CFDUZWNSSKCKAK-YPXUMCKCSA-N. The full InChI is InChI=1S/C20H16F6N2O2/c1-12(30-16-5-3-14(11-28)18(9-16)20(24,25)26)6-7-29-15-4-2-13(10-27)17(8-15)19(21,22)23/h2-5,8-10,12,27H,6-7H2,1H3/b27-10+.
What are the key properties of 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile?
4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 430.35 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162581453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).