3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol

C22H31F2N2O4P — CID 143879970

IUPAC3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol
SMILESC=O.CO.COc1cc(P)c(F)c(Nc2ccc(C)cc2F)c1NC1(CCCO)CC1
InChIInChI=1S/C20H25F2N2O2P.CH4O.CH2O/c1-12-4-5-14(13(21)10-12)23-19-17(22)16(27)11-15(26-2)18(19)24-20(7-8-20)6-3-9-25;2*1-2/h4-5,10-11,23-25H,3,6-9,27H2,1-2H3;2H,1H3;1H2
InChIKeyLZDWFGPBFZJZGE-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.67
Rot. Bonds8

About 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol

3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol (PubChem CID 143879970) has the molecular formula C22H31F2N2O4P and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol.

Molecular Properties

Compound Name3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol
PubChem CID143879970
Molecular FormulaC22H31F2N2O4P
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol
SMILESC=O.CO.COc1cc(P)c(F)c(Nc2ccc(C)cc2F)c1NC1(CCCO)CC1
InChIInChI=1S/C20H25F2N2O2P.CH4O.CH2O/c1-12-4-5-14(13(21)10-12)23-19-17(22)16(27)11-15(26-2)18(19)24-20(7-8-20)6-3-9-25;2*1-2/h4-5,10-11,23-25H,3,6-9,27H2,1-2H3;2H,1H3;1H2
InChIKeyLZDWFGPBFZJZGE-UHFFFAOYSA-N
XLogP3.67
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.67
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

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
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-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-hexylcyclopropane-1-sulfinamide
CID 143758011
3-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]sulfanylcyclopropyl]propan-1-ol;ethane;N-(3-hydroxypropyl)-3-[(3-methylcyclobuta-1,3-dien-1-yl)amino]pyridine-4-carboxamide
CID 144977896
2-[1-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]sulfamoylamino]cyclopropyl]ethanol
CID 24765441
1-(2,3-dihydroxypropyl)-N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 91061488
3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
CID 143399835
N-[7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-8-yl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
CID 123393725
N-[2-(2-fluoro-4-methylanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-1-[(2-oxo-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinamide
CID 91472298
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-5-hydroxy-6-nitrosohexane-3-sulfonamide;ethane
CID 143399829
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol?
The IUPAC name of 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol (CID 143879970) is 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol.
What is the SMILES notation for 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol?
The canonical SMILES for 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol is C=O.CO.COc1cc(P)c(F)c(Nc2ccc(C)cc2F)c1NC1(CCCO)CC1.
What is the InChIKey of 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol?
The InChIKey is LZDWFGPBFZJZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N2O2P.CH4O.CH2O/c1-12-4-5-14(13(21)10-12)23-19-17(22)16(27)11-15(26-2)18(19)24-20(7-8-20)6-3-9-25;2*1-2/h4-5,10-11,23-25H,3,6-9,27H2,1-2H3;2H,1H3;1H2.
What are the key properties of 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol?
3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol has a molecular weight of 456.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol is sourced from PubChem (CID 143879970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).