(4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane

C29H20F9NO — CID 160927274

IUPAC(4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane
SMILESCC.Cc1ccc(-c2cc(F)c(-c3cc(F)c(CF)c(F)c3)c(F)c2)c(F)c1.N#Cc1c(F)cc(OF)cc1F
InChIInChI=1S/C20H12F6.C7H2F3NO.C2H6/c1-10-2-3-13(15(22)4-10)11-5-18(25)20(19(26)6-11)12-7-16(23)14(9-21)17(24)8-12;8-6-1-4(12-10)2-7(9)5(6)3-11;1-2/h2-8H,9H2,1H3;1-2H;1-2H3
InChIKeySSUONIUROQTQIP-UHFFFAOYSA-N
MW569.47 g/mol
LogP9.62
Rot. Bonds4

About (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane

(4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane (PubChem CID 160927274) has the molecular formula C29H20F9NO and a molecular weight of 569.47 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane
PubChem CID160927274
Molecular FormulaC29H20F9NO
Molecular Weight569.47 g/mol
Exact Mass569.14
IUPAC Name(4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane
SMILESCC.Cc1ccc(-c2cc(F)c(-c3cc(F)c(CF)c(F)c3)c(F)c2)c(F)c1.N#Cc1c(F)cc(OF)cc1F
InChIInChI=1S/C20H12F6.C7H2F3NO.C2H6/c1-10-2-3-13(15(22)4-10)11-5-18(25)20(19(26)6-11)12-7-16(23)14(9-21)17(24)8-12;8-6-1-4(12-10)2-7(9)5(6)3-11;1-2/h2-8H,9H2,1H3;1-2H;1-2H3
InChIKeySSUONIUROQTQIP-UHFFFAOYSA-N
XLogP9.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.47
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane 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

(4-cyano-3,5-difluorophenyl) hypofluorite;2-fluoro-1-(fluoromethyl)-4-methylbenzene
CID 90942525
2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite
CID 90877463
2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzonitrile
CID 90211912
3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
CID 118185236
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate
CID 144993684
tetrakis((4-cyano-3,5-difluorophenyl) hypofluorite);1,3-difluoro-2-(fluoromethyl)-5-methylbenzene;2-fluoro-1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylbenzene;1-(fluoromethyl)-4-methylcyclohexane
CID 162077788
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
CID 118101625
[4-(4-cyano-3-fluoro-5-methylphenyl)-3-fluoro-5-methylphenyl] hypofluorite
CID 118067719
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate;3-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-fluorophenyl] propanedioate
CID 158591020
1,3-difluoro-2-[3-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-methylbenzene
CID 137449218

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane?
The IUPAC name of (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane (CID 160927274) is (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane is CC.Cc1ccc(-c2cc(F)c(-c3cc(F)c(CF)c(F)c3)c(F)c2)c(F)c1.N#Cc1c(F)cc(OF)cc1F.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane?
The InChIKey is SSUONIUROQTQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6.C7H2F3NO.C2H6/c1-10-2-3-13(15(22)4-10)11-5-18(25)20(19(26)6-11)12-7-16(23)14(9-21)17(24)8-12;8-6-1-4(12-10)2-7(9)5(6)3-11;1-2/h2-8H,9H2,1H3;1-2H;1-2H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane?
(4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane has a molecular weight of 569.47 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) hypofluorite;2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene;ethane is sourced from PubChem (CID 160927274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).