phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate

C19H12ClF4N3O3 — CID 172564566

IUPACphenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OCC(F)(F)F)nn2)cc1F)Oc1ccccc1
InChIInChI=1S/C19H12ClF4N3O3/c20-13-9-16(25-18(28)30-11-4-2-1-3-5-11)14(21)8-12(13)15-6-7-17(27-26-15)29-10-19(22,23)24/h1-9H,10H2,(H,25,28)
InChIKeyJJDAUDHJFUNTBV-UHFFFAOYSA-N
MW441.77 g/mol
LogP5.49
Rot. Bonds5

About phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate

phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate (PubChem CID 172564566) has the molecular formula C19H12ClF4N3O3 and a molecular weight of 441.77 g/mol. Its IUPAC name is phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate
PubChem CID172564566
Molecular FormulaC19H12ClF4N3O3
Molecular Weight441.77 g/mol
Exact Mass441.05
IUPAC Namephenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OCC(F)(F)F)nn2)cc1F)Oc1ccccc1
InChIInChI=1S/C19H12ClF4N3O3/c20-13-9-16(25-18(28)30-11-4-2-1-3-5-11)14(21)8-12(13)15-6-7-17(27-26-15)29-10-19(22,23)24/h1-9H,10H2,(H,25,28)
InChIKeyJJDAUDHJFUNTBV-UHFFFAOYSA-N
XLogP5.49
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.77
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate (CID 172564566) is phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate is O=C(Nc1cc(Cl)c(-c2ccc(OCC(F)(F)F)nn2)cc1F)Oc1ccccc1.
What is the InChIKey of phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate?
The InChIKey is JJDAUDHJFUNTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N3O3/c20-13-9-16(25-18(28)30-11-4-2-1-3-5-11)14(21)8-12(13)15-6-7-17(27-26-15)29-10-19(22,23)24/h1-9H,10H2,(H,25,28).
What are the key properties of phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate?
phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate has a molecular weight of 441.77 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]phenyl]carbamate is sourced from PubChem (CID 172564566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).