4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile

C17H14F3NO2 — CID 156599982

IUPAC4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c1-11(2)22-16-7-6-12(10-21)8-15(16)13-4-3-5-14(9-13)23-17(18,19)20/h3-9,11H,1-2H3
InChIKeyDACYLHLVUGRQCX-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.91
Rot. Bonds4

About 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile

4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 156599982) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID156599982
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c1-11(2)22-16-7-6-12(10-21)8-15(16)13-4-3-5-14(9-13)23-17(18,19)20/h3-9,11H,1-2H3
InChIKeyDACYLHLVUGRQCX-UHFFFAOYSA-N
XLogP4.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]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

3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 172648931
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509
3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 134621656
4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene
CID 175665602
3-methyl-4-[3-(trifluoromethoxy)phenyl]thiophene
CID 145460723
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
2-(difluoromethoxy)-4-fluoro-1-[3-(trifluoromethoxy)phenyl]benzene
CID 118842889
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
4-chloro-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]benzene
CID 118828304
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile (CID 156599982) is 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile is CC(C)Oc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is DACYLHLVUGRQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-11(2)22-16-7-6-12(10-21)8-15(16)13-4-3-5-14(9-13)23-17(18,19)20/h3-9,11H,1-2H3.
What are the key properties of 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile?
4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 321.30 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 156599982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).