2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite

C20H11F9O — CID 90877463

IUPAC2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite
SMILESCc1cc(F)c(-c2cc(F)c(CF)c(F)c2)c(F)c1.FOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H9F5.C6H2F4O/c1-7-2-12(18)14(13(19)3-7)8-4-10(16)9(6-15)11(17)5-8;7-4-1-3(11-10)2-5(8)6(4)9/h2-5H,6H2,1H3;1-2H
InChIKeyGLTVIZHKOCKHJG-UHFFFAOYSA-N
MW438.29 g/mol
LogP7.06
Rot. Bonds3

About 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite

2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite (PubChem CID 90877463) has the molecular formula C20H11F9O and a molecular weight of 438.29 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite
PubChem CID90877463
Molecular FormulaC20H11F9O
Molecular Weight438.29 g/mol
Exact Mass438.07
IUPAC Name2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite
SMILESCc1cc(F)c(-c2cc(F)c(CF)c(F)c2)c(F)c1.FOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H9F5.C6H2F4O/c1-7-2-12(18)14(13(19)3-7)8-4-10(16)9(6-15)11(17)5-8;7-4-1-3(11-10)2-5(8)6(4)9/h2-5H,6H2,1H3;1-2H
InChIKeyGLTVIZHKOCKHJG-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(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
2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene
CID 154529771
3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite
CID 91616302
2-[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane;(3,4,5-trifluorophenyl) hypofluorite
CID 91220627
[3-fluoro-4-(3-fluoro-4,5-dimethylphenyl)-5-methylphenyl] hypofluorite
CID 118067721
2-(fluoromethyl)-1,3,5-trimethylbenzene;(3,4,5-trimethylphenyl) hypofluorite
CID 91109245
1,3-difluoro-2-(fluoromethyl)-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59557505
1,3-difluoro-2-(fluoromethyl)-5-(2,4,6-trimethoxyphenyl)benzene;[3-fluoro-4-(trifluoromethoxy)phenyl] hypofluorite
CID 91090761
2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134568871
1,3-difluoro-5-methoxy-2-methylbenzene;1,2-difluoro-4-methylbenzene;1,2-difluoro-4-(4-methylphenyl)benzene;1,3-difluoro-5-methyl-2-(3,4,5-trifluorophenyl)benzene;1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;1,2,3-trifluoro-5-(2-fluoro-4-methylphenyl)benzene;1,2,3-trifluoro-5-methylbenzene;1,2,3-trifluoro-5-(4-methylphenyl)benzene
CID 159073414
(2,6-difluoro-4-methylphenyl)methanamine
CID 118595303
[4-(4-cyano-3-fluoro-5-methylphenyl)-3-fluoro-5-methylphenyl] hypofluorite
CID 118067719

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite?
The IUPAC name of 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite (CID 90877463) is 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite.
What is the SMILES notation for 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite?
The canonical SMILES for 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite is Cc1cc(F)c(-c2cc(F)c(CF)c(F)c2)c(F)c1.FOc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite?
The InChIKey is GLTVIZHKOCKHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5.C6H2F4O/c1-7-2-12(18)14(13(19)3-7)8-4-10(16)9(6-15)11(17)5-8;7-4-1-3(11-10)2-5(8)6(4)9/h2-5H,6H2,1H3;1-2H.
What are the key properties of 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite?
2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite has a molecular weight of 438.29 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(fluoromethyl)phenyl]-1,3-difluoro-5-methylbenzene;(3,4,5-trifluorophenyl) hypofluorite is sourced from PubChem (CID 90877463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).