[3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine

C20H13F8NO — CID 158422775

IUPAC[3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2ccc(CF)c(F)c2)nc1.FOc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H11F2N.C7H2F6O/c1-9-2-5-13(16-8-9)10-3-4-11(7-14)12(15)6-10;8-4-1-3(14-13)2-5(9)6(4)7(10,11)12/h2-6,8H,7H2,1H3;1-2H
InChIKeyHARMSXDTQLAHHD-UHFFFAOYSA-N
MW435.31 g/mol
LogP6.91
Rot. Bonds3

About [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine

[3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine (PubChem CID 158422775) has the molecular formula C20H13F8NO and a molecular weight of 435.31 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine
PubChem CID158422775
Molecular FormulaC20H13F8NO
Molecular Weight435.31 g/mol
Exact Mass435.09
IUPAC Name[3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2ccc(CF)c(F)c2)nc1.FOc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H11F2N.C7H2F6O/c1-9-2-5-13(16-8-9)10-3-4-11(7-14)12(15)6-10;8-4-1-3(14-13)2-5(9)6(4)7(10,11)12/h2-6,8H,7H2,1H3;1-2H
InChIKeyHARMSXDTQLAHHD-UHFFFAOYSA-N
XLogP6.91
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine?
The IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine (CID 158422775) is [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine is Cc1ccc(-c2ccc(CF)c(F)c2)nc1.FOc1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine?
The InChIKey is HARMSXDTQLAHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N.C7H2F6O/c1-9-2-5-13(16-8-9)10-3-4-11(7-14)12(15)6-10;8-4-1-3(14-13)2-5(9)6(4)7(10,11)12/h2-6,8H,7H2,1H3;1-2H.
What are the key properties of [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine?
[3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine has a molecular weight of 435.31 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethyl)phenyl] hypofluorite;2-[3-fluoro-4-(fluoromethyl)phenyl]-5-methylpyridine is sourced from PubChem (CID 158422775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).