N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane

C26H39F3N2O2 — CID 143399816

IUPACN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane
SMILESC=CCC1(C)CCC1.CC.CCO.Cc1ccc(Nc2c(F)c(F)cc(C)c2NO)c(F)c1
InChIInChI=1S/C14H13F3N2O.C8H14.C2H6O.C2H6/c1-7-3-4-11(9(15)5-7)18-14-12(17)10(16)6-8(2)13(14)19-20;1-3-5-8(2)6-4-7-8;1-2-3;1-2/h3-6,18-20H,1-2H3;3H,1,4-7H2,2H3;3H,2H2,1H3;1-2H3
InChIKeyJIMZLVWVFPJSGK-UHFFFAOYSA-N
MW468.60 g/mol
LogP8.04
Rot. Bonds5

About N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane (PubChem CID 143399816) has the molecular formula C26H39F3N2O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane.

Molecular Properties

Compound NameN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane
PubChem CID143399816
Molecular FormulaC26H39F3N2O2
Molecular Weight468.60 g/mol
Exact Mass468.30
IUPAC NameN-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane
SMILESC=CCC1(C)CCC1.CC.CCO.Cc1ccc(Nc2c(F)c(F)cc(C)c2NO)c(F)c1
InChIInChI=1S/C14H13F3N2O.C8H14.C2H6O.C2H6/c1-7-3-4-11(9(15)5-7)18-14-12(17)10(16)6-8(2)13(14)19-20;1-3-5-8(2)6-4-7-8;1-2-3;1-2/h3-6,18-20H,1-2H3;3H,1,4-7H2,2H3;3H,2H2,1H3;1-2H3
InChIKeyJIMZLVWVFPJSGK-UHFFFAOYSA-N
XLogP8.04
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol
CID 143399866
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036
ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
2-fluoro-4-methyl-N-[(1-methylcyclopropyl)methyl]aniline
CID 130611807
3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 176938871
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
ethane;6-ethyl-2,3-difluoro-N-(2-fluoro-4-methylphenyl)aniline;methanamine;pentane
CID 143879990
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane?
The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane (CID 143399816) is N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane.
What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane?
The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane is C=CCC1(C)CCC1.CC.CCO.Cc1ccc(Nc2c(F)c(F)cc(C)c2NO)c(F)c1.
What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane?
The InChIKey is JIMZLVWVFPJSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O.C8H14.C2H6O.C2H6/c1-7-3-4-11(9(15)5-7)18-14-12(17)10(16)6-8(2)13(14)19-20;1-3-5-8(2)6-4-7-8;1-2-3;1-2/h3-6,18-20H,1-2H3;3H,1,4-7H2,2H3;3H,2H2,1H3;1-2H3.
What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane?
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane has a molecular weight of 468.60 g/mol, XLogP of 8.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane is sourced from PubChem (CID 143399816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).