ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile

C21H28F3NO3 — CID 142617819

IUPACethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
SMILESCC.CC.CC.N#Cc1ccc(O)cc1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO3.3C2H6/c16-15(17,18)22-13-5-1-10(2-6-13)9-21-14-7-12(20)4-3-11(14)8-19;3*1-2/h1-7,20H,9H2;3*1-2H3
InChIKeyAQAMLOYUVOWTFY-UHFFFAOYSA-N
MW399.45 g/mol
LogP6.82
Rot. Bonds4

About ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile

ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile (PubChem CID 142617819) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Nameethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
PubChem CID142617819
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Nameethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
SMILESCC.CC.CC.N#Cc1ccc(O)cc1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO3.3C2H6/c16-15(17,18)22-13-5-1-10(2-6-13)9-21-14-7-12(20)4-3-11(14)8-19;3*1-2/h1-7,20H,9H2;3*1-2H3
InChIKeyAQAMLOYUVOWTFY-UHFFFAOYSA-N
XLogP6.82
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
4-bromo-2-[(4-bromophenyl)methoxy]benzonitrile
CID 114902529
[4-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methanol
CID 115969593
2-hydroxy-5-(trifluoromethoxy)benzonitrile
CID 24721643
4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 112630475
1-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64763975
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
2-[(3,4-dichlorophenyl)methoxy]-4-methoxybenzonitrile
CID 22683873
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile?
The IUPAC name of ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile (CID 142617819) is ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile.
What is the SMILES notation for ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile?
The canonical SMILES for ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile is CC.CC.CC.N#Cc1ccc(O)cc1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile?
The InChIKey is AQAMLOYUVOWTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3.3C2H6/c16-15(17,18)22-13-5-1-10(2-6-13)9-21-14-7-12(20)4-3-11(14)8-19;3*1-2/h1-7,20H,9H2;3*1-2H3.
What are the key properties of ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile?
ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile has a molecular weight of 399.45 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 142617819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).