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

C24H14Cl2F4N2O — CID 158942060

IUPAC2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde
SMILESFc1cnc(Cl)cc1-c1ccc(C(F)F)cc1.O=Cc1ccc(-c2cc(Cl)ncc2F)cc1
InChIInChI=1S/C12H7ClF3N.C12H7ClFNO/c13-11-5-9(10(14)6-17-11)7-1-3-8(4-2-7)12(15)16;13-12-5-10(11(14)6-15-12)9-3-1-8(7-16)2-4-9/h1-6,12H;1-7H
InChIKeyJKJIRNSMIJYBOY-UHFFFAOYSA-N
MW493.29 g/mol
LogP7.83
Rot. Bonds4

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

2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde (PubChem CID 158942060) has the molecular formula C24H14Cl2F4N2O and a molecular weight of 493.29 g/mol. Its IUPAC name is 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde
PubChem CID158942060
Molecular FormulaC24H14Cl2F4N2O
Molecular Weight493.29 g/mol
Exact Mass492.04
IUPAC Name2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde
SMILESFc1cnc(Cl)cc1-c1ccc(C(F)F)cc1.O=Cc1ccc(-c2cc(Cl)ncc2F)cc1
InChIInChI=1S/C12H7ClF3N.C12H7ClFNO/c13-11-5-9(10(14)6-17-11)7-1-3-8(4-2-7)12(15)16;13-12-5-10(11(14)6-15-12)9-3-1-8(7-16)2-4-9/h1-6,12H;1-7H
InChIKeyJKJIRNSMIJYBOY-UHFFFAOYSA-N
XLogP7.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.29
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4'-fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium
CID 9975463
1-[4-Chlorophenylcarbonyl]-4-[4-(pyridin-4-yl)phenylmethyl]-piperazine
CID 44586289
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloro-N-[(4-phenyl-3-pyridinyl)methyl]benzamide
CID 73346391
2-Fluoro-4-(pyridin-4-yl)benzaldehyde
CID 23005062
2-(6-Chloro-3-pyridinyl)benzaldehyde
CID 49802663
2-(2-Chloro-4-pyridinyl)benzaldehyde
CID 155512055
1-(4-Chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-3-(2,5-difluorophenyl)propane-1,3-dione
CID 172468192
2-(2-Chloropyridin-4-yl)-1-(4-fluorophenyl)ethanone
CID 10857873
4-((6-Chloropyridin-3-yl)methyl)benzaldehyde
CID 66545125
4-[4-(4-Chlorophenyl)-4-pyridin-4-ylcyclohexyl]-1-(4-fluorophenyl)butan-1-one
CID 164673453
2,5-Di(pyridin-4-yl)benzaldehyde
CID 46316385
Chlorphenyl-(4-pyridyl)-keton
CID 129646707

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde?
The IUPAC name of 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde (CID 158942060) is 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde.
What is the SMILES notation for 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde?
The canonical SMILES for 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde is Fc1cnc(Cl)cc1-c1ccc(C(F)F)cc1.O=Cc1ccc(-c2cc(Cl)ncc2F)cc1.
What is the InChIKey of 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde?
The InChIKey is JKJIRNSMIJYBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N.C12H7ClFNO/c13-11-5-9(10(14)6-17-11)7-1-3-8(4-2-7)12(15)16;13-12-5-10(11(14)6-15-12)9-3-1-8(7-16)2-4-9/h1-6,12H;1-7H.
What are the key properties of 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde?
2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde has a molecular weight of 493.29 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(difluoromethyl)phenyl]-5-fluoropyridine;4-(2-chloro-5-fluoro-4-pyridinyl)benzaldehyde is sourced from PubChem (CID 158942060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).