3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol

C21H26F3N2O4P — CID 143399835

IUPAC3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
SMILESCOc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NP(C)OC1(CC(O)CO)CC1
InChIInChI=1S/C21H26F3N2O4P/c1-12-4-5-16(14(22)8-12)25-20-18(24)15(23)9-17(29-2)19(20)26-31(3)30-21(6-7-21)10-13(28)11-27/h4-5,8-9,13,25-28H,6-7,10-11H2,1-3H3
InChIKeyQPZBWZWNZZRZIS-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.81
Rot. Bonds10

About 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol

3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol (PubChem CID 143399835) has the molecular formula C21H26F3N2O4P and a molecular weight of 458.42 g/mol. Its IUPAC name is 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
PubChem CID143399835
Molecular FormulaC21H26F3N2O4P
Molecular Weight458.42 g/mol
Exact Mass458.16
IUPAC Name3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
SMILESCOc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NP(C)OC1(CC(O)CO)CC1
InChIInChI=1S/C21H26F3N2O4P/c1-12-4-5-16(14(22)8-12)25-20-18(24)15(23)9-17(29-2)19(20)26-31(3)30-21(6-7-21)10-13(28)11-27/h4-5,8-9,13,25-28H,6-7,10-11H2,1-3H3
InChIKeyQPZBWZWNZZRZIS-UHFFFAOYSA-N
XLogP4.81
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol
CID 143399866
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 91061488
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide;N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 87559481
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide
CID 143758011
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane
CID 143399829
3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol
CID 143879970
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 140618193
N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 123903956
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol?
The IUPAC name of 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol (CID 143399835) is 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol.
What is the SMILES notation for 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol?
The canonical SMILES for 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol is COc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1NP(C)OC1(CC(O)CO)CC1.
What is the InChIKey of 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol?
The InChIKey is QPZBWZWNZZRZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N2O4P/c1-12-4-5-16(14(22)8-12)25-20-18(24)15(23)9-17(29-2)19(20)26-31(3)30-21(6-7-21)10-13(28)11-27/h4-5,8-9,13,25-28H,6-7,10-11H2,1-3H3.
What are the key properties of 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol?
3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol has a molecular weight of 458.42 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol is sourced from PubChem (CID 143399835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).