2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile

C21H15F2NO2 — CID 175686570

IUPAC2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1OC(F)F
InChIInChI=1S/C21H15F2NO2/c22-21(23)26-20-12-17(9-10-18(20)13-24)16-7-4-8-19(11-16)25-14-15-5-2-1-3-6-15/h1-12,21H,14H2
InChIKeyPTDNABDKZZCEIN-UHFFFAOYSA-N
MW351.35 g/mol
LogP5.41
Rot. Bonds6

About 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile

2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile (PubChem CID 175686570) has the molecular formula C21H15F2NO2 and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile
PubChem CID175686570
Molecular FormulaC21H15F2NO2
Molecular Weight351.35 g/mol
Exact Mass351.11
IUPAC Name2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1OC(F)F
InChIInChI=1S/C21H15F2NO2/c22-21(23)26-20-12-17(9-10-18(20)13-24)16-7-4-8-19(11-16)25-14-15-5-2-1-3-6-15/h1-12,21H,14H2
InChIKeyPTDNABDKZZCEIN-UHFFFAOYSA-N
XLogP5.41
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)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-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile
CID 175686469
2-(difluoromethoxy)-4-(4-fluorophenyl)benzonitrile
CID 175686576
3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile
CID 172993814
4-(difluoromethoxy)-3-(3-phenylmethoxyphenyl)benzaldehyde
CID 166639003
2-(difluoromethoxy)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 175686575
2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile
CID 23173787
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910
2-(difluoromethoxy)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 175686558
4-(2,5-difluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686453
4-phenylmethoxy-2-(propylideneamino)oxybenzonitrile
CID 173309664

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile?
The IUPAC name of 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile (CID 175686570) is 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile?
The canonical SMILES for 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile is N#Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile?
The InChIKey is PTDNABDKZZCEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO2/c22-21(23)26-20-12-17(9-10-18(20)13-24)16-7-4-8-19(11-16)25-14-15-5-2-1-3-6-15/h1-12,21H,14H2.
What are the key properties of 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile?
2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile has a molecular weight of 351.35 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile is sourced from PubChem (CID 175686570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).