4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C19H13ClF5N3O2 — CID 90303845

IUPAC4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=NC(CF)(c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)CC(C(F)(F)F)O1
InChIInChI=1S/C19H13ClF5N3O2/c20-10-2-4-13-14(6-10)29-16(27-13)9-1-3-12(22)11(5-9)18(8-21)7-15(19(23,24)25)30-17(26)28-18/h1-6,15H,7-8H2,(H2,26,28)
InChIKeySBFYDEMGEKSXPD-UHFFFAOYSA-N
MW445.78 g/mol
LogP5.12
Rot. Bonds3

About 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90303845) has the molecular formula C19H13ClF5N3O2 and a molecular weight of 445.78 g/mol. Its IUPAC name is 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID90303845
Molecular FormulaC19H13ClF5N3O2
Molecular Weight445.78 g/mol
Exact Mass445.06
IUPAC Name4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=NC(CF)(c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)CC(C(F)(F)F)O1
InChIInChI=1S/C19H13ClF5N3O2/c20-10-2-4-13-14(6-10)29-16(27-13)9-1-3-12(22)11(5-9)18(8-21)7-15(19(23,24)25)30-17(26)28-18/h1-6,15H,7-8H2,(H2,26,28)
InChIKeySBFYDEMGEKSXPD-UHFFFAOYSA-N
XLogP5.12
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90303845) is 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=NC(CF)(c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)CC(C(F)(F)F)O1.
What is the InChIKey of 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is SBFYDEMGEKSXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF5N3O2/c20-10-2-4-13-14(6-10)29-16(27-13)9-1-3-12(22)11(5-9)18(8-21)7-15(19(23,24)25)30-17(26)28-18/h1-6,15H,7-8H2,(H2,26,28).
What are the key properties of 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 445.78 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90303845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).