2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine

C25H14ClF6N3 — CID 160962825

IUPAC2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine
SMILESFc1cnc(Cl)cc1-c1ccc(C(F)F)cc1.[C-]#[N+]c1cc(-c2ccc(C(F)F)cc2)c(F)cn1
InChIInChI=1S/C13H7F3N2.C12H7ClF3N/c1-17-12-6-10(11(14)7-18-12)8-2-4-9(5-3-8)13(15)16;13-11-5-9(10(14)6-17-11)7-1-3-8(4-2-7)12(15)16/h2-7,13H;1-6,12H
InChIKeySXFNPYXPNQJDNL-UHFFFAOYSA-N
MW505.85 g/mol
LogP8.85
Rot. Bonds4

About 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine

2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine (PubChem CID 160962825) has the molecular formula C25H14ClF6N3 and a molecular weight of 505.85 g/mol. Its IUPAC name is 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine.

Molecular Properties

Compound Name2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine
PubChem CID160962825
Molecular FormulaC25H14ClF6N3
Molecular Weight505.85 g/mol
Exact Mass505.08
IUPAC Name2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine
SMILESFc1cnc(Cl)cc1-c1ccc(C(F)F)cc1.[C-]#[N+]c1cc(-c2ccc(C(F)F)cc2)c(F)cn1
InChIInChI=1S/C13H7F3N2.C12H7ClF3N/c1-17-12-6-10(11(14)7-18-12)8-2-4-9(5-3-8)13(15)16;13-11-5-9(10(14)6-17-11)7-1-3-8(4-2-7)12(15)16/h2-7,13H;1-6,12H
InChIKeySXFNPYXPNQJDNL-UHFFFAOYSA-N
XLogP8.85
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.85
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine?
The IUPAC name of 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine (CID 160962825) is 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine.
What is the SMILES notation for 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine?
The canonical SMILES for 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine is Fc1cnc(Cl)cc1-c1ccc(C(F)F)cc1.[C-]#[N+]c1cc(-c2ccc(C(F)F)cc2)c(F)cn1.
What is the InChIKey of 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine?
The InChIKey is SXFNPYXPNQJDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2.C12H7ClF3N/c1-17-12-6-10(11(14)7-18-12)8-2-4-9(5-3-8)13(15)16;13-11-5-9(10(14)6-17-11)7-1-3-8(4-2-7)12(15)16/h2-7,13H;1-6,12H.
What are the key properties of 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine?
2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine has a molecular weight of 505.85 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-[4-(difluoromethyl)phenyl]-5-fluoro-2-isocyanopyridine is sourced from PubChem (CID 160962825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).