2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one

C19H13F5NO2PS — CID 170107016

IUPAC2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(SC)c(F)c3F)cc21
InChIInChI=1S/C19H13F5NO2PS/c1-4-5-25-10-6-9(12(28)7-11(10)27-19(23,24)18(25)26)13-14(20)8(2)17(29-3)16(22)15(13)21/h1,6-7H,5,28H2,2-3H3
InChIKeyGQJHHSNILFGPIU-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.25
Rot. Bonds3

About 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one

2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one (PubChem CID 170107016) has the molecular formula C19H13F5NO2PS and a molecular weight of 445.35 g/mol. Its IUPAC name is 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one
PubChem CID170107016
Molecular FormulaC19H13F5NO2PS
Molecular Weight445.35 g/mol
Exact Mass445.03
IUPAC Name2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(SC)c(F)c3F)cc21
InChIInChI=1S/C19H13F5NO2PS/c1-4-5-25-10-6-9(12(28)7-11(10)27-19(23,24)18(25)26)13-14(20)8(2)17(29-3)16(22)15(13)21/h1,6-7H,5,28H2,2-3H3
InChIKeyGQJHHSNILFGPIU-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.25
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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Related Compounds

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
N-[4-(2,2-difluoro-3-oxo-7-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-2,3,5-trifluoro-6-methylphenyl]-N-methylacetamide
CID 170107053
N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide
CID 169031218
2,2,7-trifluoro-6-(iodoamino)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 88579105
6-[4-(dimethylamino)-2,3-difluoro-5-iodo-6-phosphanylphenyl]-7-fluoro-2-methyl-2-phosphanyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 170108091
2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 56933439
2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 167523770
2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one
CID 167523772
(2R)-6-(2,3-difluoro-5-iodo-4-methyl-6-phosphanylphenyl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 170106937
6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82162379
1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione
CID 166942667
2,2,4-trifluoro-6-(2,3,4,6-tetrafluoro-5-methylphenyl)-1,4-benzoxazin-3-one
CID 175575810

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one (CID 170107016) is 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one is C#CCN1C(=O)C(F)(F)Oc2cc(P)c(-c3c(F)c(C)c(SC)c(F)c3F)cc21.
What is the InChIKey of 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one?
The InChIKey is GQJHHSNILFGPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5NO2PS/c1-4-5-25-10-6-9(12(28)7-11(10)27-19(23,24)18(25)26)13-14(20)8(2)17(29-3)16(22)15(13)21/h1,6-7H,5,28H2,2-3H3.
What are the key properties of 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one?
2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one has a molecular weight of 445.35 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-7-phosphanyl-4-prop-2-ynyl-6-(2,3,6-trifluoro-5-methyl-4-methylsulfanylphenyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 170107016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).