4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile

C19H12F6N2O2 — CID 11546106

IUPAC4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCOc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H12F6N2O2/c20-18(21,22)16-8-14(4-2-12(16)10-26)28-6-1-7-29-15-5-3-13(11-27)17(9-15)19(23,24)25/h2-5,8-9H,1,6-7H2
InChIKeyDHHBGSNCOVXHIW-UHFFFAOYSA-N
MW414.31 g/mol
LogP5.32
Rot. Bonds6

About 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile

4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 11546106) has the molecular formula C19H12F6N2O2 and a molecular weight of 414.31 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID11546106
Molecular FormulaC19H12F6N2O2
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCOc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H12F6N2O2/c20-18(21,22)16-8-14(4-2-12(16)10-26)28-6-1-7-29-15-5-3-13(11-27)17(9-15)19(23,24)25/h2-5,8-9H,1,6-7H2
InChIKeyDHHBGSNCOVXHIW-UHFFFAOYSA-N
XLogP5.32
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile
CID 69111003
4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 62348975
4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile
CID 69110944
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile (CID 11546106) is 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCCOc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DHHBGSNCOVXHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O2/c20-18(21,22)16-8-14(4-2-12(16)10-26)28-6-1-7-29-15-5-3-13(11-27)17(9-15)19(23,24)25/h2-5,8-9H,1,6-7H2.
What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 414.31 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11546106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).