6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one

C19H22F3NO3 — CID 18795453

IUPAC6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)CCCC(F)(F)F)CO1
InChIInChI=1S/C19H22F3NO3/c1-13-16(14-8-5-4-6-9-14)17(25)23(12-26-13)18(2,3)15(24)10-7-11-19(20,21)22/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyKCYRDADXPQLREP-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.31
Rot. Bonds6

About 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one

6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one (PubChem CID 18795453) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one
PubChem CID18795453
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)CCCC(F)(F)F)CO1
InChIInChI=1S/C19H22F3NO3/c1-13-16(14-8-5-4-6-9-14)17(25)23(12-26-13)18(2,3)15(24)10-7-11-19(20,21)22/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyKCYRDADXPQLREP-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one?
The IUPAC name of 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one (CID 18795453) is 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one.
What is the SMILES notation for 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one?
The canonical SMILES for 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)CCCC(F)(F)F)CO1.
What is the InChIKey of 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one?
The InChIKey is KCYRDADXPQLREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-13-16(14-8-5-4-6-9-14)17(25)23(12-26-13)18(2,3)15(24)10-7-11-19(20,21)22/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one?
6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one has a molecular weight of 369.38 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-phenyl-3-(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).