2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile

C22H13ClF3NO2 — CID 172604635

IUPAC2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OC(F)F)c(F)c1-c1cc(C2(c3ccccc3)CO2)ccc1Cl
InChIInChI=1S/C22H13ClF3NO2/c23-17-8-7-15(22(12-28-22)14-4-2-1-3-5-14)10-16(17)19-13(11-27)6-9-18(20(19)24)29-21(25)26/h1-10,21H,12H2
InChIKeyJNBUIXZECHEIOX-UHFFFAOYSA-N
MW415.80 g/mol
LogP5.89
Rot. Bonds5

About 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile

2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile (PubChem CID 172604635) has the molecular formula C22H13ClF3NO2 and a molecular weight of 415.80 g/mol. Its IUPAC name is 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile
PubChem CID172604635
Molecular FormulaC22H13ClF3NO2
Molecular Weight415.80 g/mol
Exact Mass415.06
IUPAC Name2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OC(F)F)c(F)c1-c1cc(C2(c3ccccc3)CO2)ccc1Cl
InChIInChI=1S/C22H13ClF3NO2/c23-17-8-7-15(22(12-28-22)14-4-2-1-3-5-14)10-16(17)19-13(11-27)6-9-18(20(19)24)29-21(25)26/h1-10,21H,12H2
InChIKeyJNBUIXZECHEIOX-UHFFFAOYSA-N
XLogP5.89
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile
CID 172604169
2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
CID 172604754
2-chloro-4-(difluoromethoxy)-5-fluorobenzonitrile
CID 171002990
2-(difluoromethoxy)-4-fluorobenzonitrile
CID 59295388
1,4-dichloro-2-[2-(difluoromethoxy)phenyl]benzene
CID 119002522
[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166748983
2,4-dichloro-3-(difluoromethoxy)benzonitrile
CID 119009629
3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
CID 171001218
methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068324
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate
CID 172604168
2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile
CID 172605043
[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
CID 156855712

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile?
The IUPAC name of 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile (CID 172604635) is 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile?
The canonical SMILES for 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile is N#Cc1ccc(OC(F)F)c(F)c1-c1cc(C2(c3ccccc3)CO2)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile?
The InChIKey is JNBUIXZECHEIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3NO2/c23-17-8-7-15(22(12-28-22)14-4-2-1-3-5-14)10-16(17)19-13(11-27)6-9-18(20(19)24)29-21(25)26/h1-10,21H,12H2.
What are the key properties of 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile?
2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile has a molecular weight of 415.80 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 172604635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).