3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol

C22H21Cl3F4N2O3 — CID 142964058

IUPAC3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol
SMILESFC(F)(F)c1cncc(Cl)c1.OCCCCC1CC(c2ccc(F)c(OCC=C(Cl)Cl)c2)=NO1
InChIInChI=1S/C16H18Cl2FNO3.C6H3ClF3N/c17-16(18)6-8-22-15-9-11(4-5-13(15)19)14-10-12(23-20-14)3-1-2-7-21;7-5-1-4(2-11-3-5)6(8,9)10/h4-6,9,12,21H,1-3,7-8,10H2;1-3H
InChIKeyPLFJXOYXNGBKEB-UHFFFAOYSA-N
MW543.77 g/mol
LogP6.93
Rot. Bonds8

About 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol

3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol (PubChem CID 142964058) has the molecular formula C22H21Cl3F4N2O3 and a molecular weight of 543.77 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol
PubChem CID142964058
Molecular FormulaC22H21Cl3F4N2O3
Molecular Weight543.77 g/mol
Exact Mass542.06
IUPAC Name3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol
SMILESFC(F)(F)c1cncc(Cl)c1.OCCCCC1CC(c2ccc(F)c(OCC=C(Cl)Cl)c2)=NO1
InChIInChI=1S/C16H18Cl2FNO3.C6H3ClF3N/c17-16(18)6-8-22-15-9-11(4-5-13(15)19)14-10-12(23-20-14)3-1-2-7-21;7-5-1-4(2-11-3-5)6(8,9)10/h4-6,9,12,21H,1-3,7-8,10H2;1-3H
InChIKeyPLFJXOYXNGBKEB-UHFFFAOYSA-N
XLogP6.93
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.77
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol?
The IUPAC name of 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol (CID 142964058) is 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol.
What is the SMILES notation for 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol?
The canonical SMILES for 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol is FC(F)(F)c1cncc(Cl)c1.OCCCCC1CC(c2ccc(F)c(OCC=C(Cl)Cl)c2)=NO1.
What is the InChIKey of 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol?
The InChIKey is PLFJXOYXNGBKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2FNO3.C6H3ClF3N/c17-16(18)6-8-22-15-9-11(4-5-13(15)19)14-10-12(23-20-14)3-1-2-7-21;7-5-1-4(2-11-3-5)6(8,9)10/h4-6,9,12,21H,1-3,7-8,10H2;1-3H.
What are the key properties of 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol?
3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol has a molecular weight of 543.77 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethyl)pyridine;4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol is sourced from PubChem (CID 142964058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).