6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

C20H16F5N2O2P — CID 170107047

IUPAC6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(N(C)C)c(F)c3F)cc21
InChIInChI=1S/C20H16F5N2O2P/c1-5-6-27-11-7-10(13(30)8-12(11)29-20(24,25)19(27)28)14-15(21)9(2)18(26(3)4)17(23)16(14)22/h1,7-8H,6,30H2,2-4H3
InChIKeyDIVKGDKVNWVHEX-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.60
Rot. Bonds3

About 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 170107047) has the molecular formula C20H16F5N2O2P and a molecular weight of 442.32 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID170107047
Molecular FormulaC20H16F5N2O2P
Molecular Weight442.32 g/mol
Exact Mass442.09
IUPAC Name6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(N(C)C)c(F)c3F)cc21
InChIInChI=1S/C20H16F5N2O2P/c1-5-6-27-11-7-10(13(30)8-12(11)29-20(24,25)19(27)28)14-15(21)9(2)18(26(3)4)17(23)16(14)22/h1,7-8H,6,30H2,2-4H3
InChIKeyDIVKGDKVNWVHEX-UHFFFAOYSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 170107047) is 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(N(C)C)c(F)c3F)cc21.
What is the InChIKey of 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is DIVKGDKVNWVHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N2O2P/c1-5-6-27-11-7-10(13(30)8-12(11)29-20(24,25)19(27)28)14-15(21)9(2)18(26(3)4)17(23)16(14)22/h1,7-8H,6,30H2,2-4H3.
What are the key properties of 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 442.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)-2,3,6-trifluoro-5-methylphenyl]-2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 170107047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).