4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C16H13ClF3N3O — CID 71008451

IUPAC4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=NC(c2cc(-c3cncc(Cl)c3)ccc2F)(C(F)F)CCO1
InChIInChI=1S/C16H13ClF3N3O/c17-11-5-10(7-22-8-11)9-1-2-13(18)12(6-9)16(14(19)20)3-4-24-15(21)23-16/h1-2,5-8,14H,3-4H2,(H2,21,23)
InChIKeyCGRRRMUEMYMOLL-UHFFFAOYSA-N
MW355.75 g/mol
LogP3.74
Rot. Bonds3

About 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 71008451) has the molecular formula C16H13ClF3N3O and a molecular weight of 355.75 g/mol. Its IUPAC name is 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID71008451
Molecular FormulaC16H13ClF3N3O
Molecular Weight355.75 g/mol
Exact Mass355.07
IUPAC Name4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=NC(c2cc(-c3cncc(Cl)c3)ccc2F)(C(F)F)CCO1
InChIInChI=1S/C16H13ClF3N3O/c17-11-5-10(7-22-8-11)9-1-2-13(18)12(6-9)16(14(19)20)3-4-24-15(21)23-16/h1-2,5-8,14H,3-4H2,(H2,21,23)
InChIKeyCGRRRMUEMYMOLL-UHFFFAOYSA-N
XLogP3.74
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 71008451) is 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=NC(c2cc(-c3cncc(Cl)c3)ccc2F)(C(F)F)CCO1.
What is the InChIKey of 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is CGRRRMUEMYMOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O/c17-11-5-10(7-22-8-11)9-1-2-13(18)12(6-9)16(14(19)20)3-4-24-15(21)23-16/h1-2,5-8,14H,3-4H2,(H2,21,23).
What are the key properties of 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 355.75 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 71008451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).