2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one

C15H6F7NO2 — CID 175575810

IUPAC2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one
SMILESCc1c(F)c(F)c(F)c(-c2ccc3c(c2)N(F)C(=O)C(F)(F)O3)c1F
InChIInChI=1S/C15H6F7NO2/c1-5-10(16)9(12(18)13(19)11(5)17)6-2-3-8-7(4-6)23(22)14(24)15(20,21)25-8/h2-4H,1H3
InChIKeyMRBDTANBJYRJAS-UHFFFAOYSA-N
MW365.20 g/mol
LogP4.42
Rot. Bonds1

About 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one

2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one (PubChem CID 175575810) has the molecular formula C15H6F7NO2 and a molecular weight of 365.20 g/mol. Its IUPAC name is 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one
PubChem CID175575810
Molecular FormulaC15H6F7NO2
Molecular Weight365.20 g/mol
Exact Mass365.03
IUPAC Name2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one
SMILESCc1c(F)c(F)c(F)c(-c2ccc3c(c2)N(F)C(=O)C(F)(F)O3)c1F
InChIInChI=1S/C15H6F7NO2/c1-5-10(16)9(12(18)13(19)11(5)17)6-2-3-8-7(4-6)23(22)14(24)15(20,21)25-8/h2-4H,1H3
InChIKeyMRBDTANBJYRJAS-UHFFFAOYSA-N
XLogP4.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one (CID 175575810) is 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one is Cc1c(F)c(F)c(F)c(-c2ccc3c(c2)N(F)C(=O)C(F)(F)O3)c1F.
What is the InChIKey of 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one?
The InChIKey is MRBDTANBJYRJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F7NO2/c1-5-10(16)9(12(18)13(19)11(5)17)6-2-3-8-7(4-6)23(22)14(24)15(20,21)25-8/h2-4H,1H3.
What are the key properties of 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one?
2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one has a molecular weight of 365.20 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 175575810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).