3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite

C25H16F7NO — CID 91616302

IUPAC3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite
SMILESCc1ccc(-c2cnc(-c3ccc(CF)c(F)c3)c(F)c2)cc1.FOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H14F3N.C6H2F4O/c1-12-2-4-13(5-3-12)16-9-18(22)19(23-11-16)14-6-7-15(10-20)17(21)8-14;7-4-1-3(11-10)2-5(8)6(4)9/h2-9,11H,10H2,1H3;1-2H
InChIKeyKFICNVJVKLDJNM-UHFFFAOYSA-N
MW479.40 g/mol
LogP7.84
Rot. Bonds4

About 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite

3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite (PubChem CID 91616302) has the molecular formula C25H16F7NO and a molecular weight of 479.40 g/mol. Its IUPAC name is 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite.

Molecular Properties

Compound Name3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite
PubChem CID91616302
Molecular FormulaC25H16F7NO
Molecular Weight479.40 g/mol
Exact Mass479.11
IUPAC Name3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite
SMILESCc1ccc(-c2cnc(-c3ccc(CF)c(F)c3)c(F)c2)cc1.FOc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H14F3N.C6H2F4O/c1-12-2-4-13(5-3-12)16-9-18(22)19(23-11-16)14-6-7-15(10-20)17(21)8-14;7-4-1-3(11-10)2-5(8)6(4)9/h2-9,11H,10H2,1H3;1-2H
InChIKeyKFICNVJVKLDJNM-UHFFFAOYSA-N
XLogP7.84
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine
CID 158422775
2-fluoro-1-[3-fluoro-4-(fluoromethyl)phenyl]-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 59499857
2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine
CID 59330244
(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-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine
CID 118489503
5-methyl-2-(3,4,5-trifluorophenyl)pyridine
CID 168823076
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
CID 129159545
4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol
CID 139515354
2-[[3,4-difluoro-5-(fluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134479170
2-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134568871
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite?
The IUPAC name of 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite (CID 91616302) is 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite.
What is the SMILES notation for 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite?
The canonical SMILES for 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite is Cc1ccc(-c2cnc(-c3ccc(CF)c(F)c3)c(F)c2)cc1.FOc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite?
The InChIKey is KFICNVJVKLDJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N.C6H2F4O/c1-12-2-4-13(5-3-12)16-9-18(22)19(23-11-16)14-6-7-15(10-20)17(21)8-14;7-4-1-3(11-10)2-5(8)6(4)9/h2-9,11H,10H2,1H3;1-2H.
What are the key properties of 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite?
3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite has a molecular weight of 479.40 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-fluoro-4-(fluoromethyl)phenyl]-5-(4-methylphenyl)pyridine;(3,4,5-trifluorophenyl) hypofluorite is sourced from PubChem (CID 91616302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).