2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene

C46H48F3N3O8 — CID 157184786

IUPAC2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene
SMILESCCNc1ccc(Oc2ccc(CC)cc2OC)c(F)c1.CCc1ccc(Oc2ccc(N)cc2F)c(O)c1.CCc1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(OC)c1
InChIInChI=1S/C17H20FNO2.C15H14FNO4.C14H14FNO2/c1-4-12-6-8-16(17(10-12)20-3)21-15-9-7-13(19-5-2)11-14(15)18;1-3-10-4-6-14(15(8-10)20-2)21-13-7-5-11(17(18)19)9-12(13)16;1-2-9-3-5-14(12(17)7-9)18-13-6-4-10(16)8-11(13)15/h6-11,19H,4-5H2,1-3H3;4-9H,3H2,1-2H3;3-8,17H,2,16H2,1H3
InChIKeyAOZKWTKLPDPZPK-UHFFFAOYSA-N
MW827.90 g/mol
LogP12.19
Rot. Bonds14

About 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene

2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene (PubChem CID 157184786) has the molecular formula C46H48F3N3O8 and a molecular weight of 827.90 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene
PubChem CID157184786
Molecular FormulaC46H48F3N3O8
Molecular Weight827.90 g/mol
Exact Mass827.34
IUPAC Name2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene
SMILESCCNc1ccc(Oc2ccc(CC)cc2OC)c(F)c1.CCc1ccc(Oc2ccc(N)cc2F)c(O)c1.CCc1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(OC)c1
InChIInChI=1S/C17H20FNO2.C15H14FNO4.C14H14FNO2/c1-4-12-6-8-16(17(10-12)20-3)21-15-9-7-13(19-5-2)11-14(15)18;1-3-10-4-6-14(15(8-10)20-2)21-13-7-5-11(17(18)19)9-12(13)16;1-2-9-3-5-14(12(17)7-9)18-13-6-4-10(16)8-11(13)15/h6-11,19H,4-5H2,1-3H3;4-9H,3H2,1-2H3;3-8,17H,2,16H2,1H3
InChIKeyAOZKWTKLPDPZPK-UHFFFAOYSA-N
XLogP12.19
TPSA147.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.90
LogP ≤ 512.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-(4-ethyl-2-hydroxyphenoxy)-3-fluorophenyl]carbamate;ethyl N-[4-(4-ethyl-2-methoxyphenoxy)-3-fluorophenyl]carbamate
CID 158233848
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
dipotassium;acetonitrile;4-ethyl-2-methoxy-1-[4-nitro-2-(trifluoromethyl)phenoxy]benzene;4-ethyl-2-methoxyphenol;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate
CID 157208110
2-amino-N-[4-(4-ethyl-2-hydroxyphenoxy)-3-fluorophenyl]ethanesulfonamide
CID 59191391
N-[4-(4-ethyl-2-methoxyphenoxy)-3-fluorophenyl]-4-hydroxybutanamide
CID 59191367
1-[4-(4-ethyl-2-methoxyphenoxy)-3-fluoroanilino]butan-1-ol
CID 141196334
5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane
CID 159701037
N-ethyl-4-(4-ethyl-2-hydroxyphenoxy)-3-fluorobenzenesulfonamide
CID 59191345
4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
CID 126187480
4-(4-ethyl-2-methoxyphenoxy)-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 59191244

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene?
The IUPAC name of 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene (CID 157184786) is 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene.
What is the SMILES notation for 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene?
The canonical SMILES for 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene is CCNc1ccc(Oc2ccc(CC)cc2OC)c(F)c1.CCc1ccc(Oc2ccc(N)cc2F)c(O)c1.CCc1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(OC)c1.
What is the InChIKey of 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene?
The InChIKey is AOZKWTKLPDPZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2.C15H14FNO4.C14H14FNO2/c1-4-12-6-8-16(17(10-12)20-3)21-15-9-7-13(19-5-2)11-14(15)18;1-3-10-4-6-14(15(8-10)20-2)21-13-7-5-11(17(18)19)9-12(13)16;1-2-9-3-5-14(12(17)7-9)18-13-6-4-10(16)8-11(13)15/h6-11,19H,4-5H2,1-3H3;4-9H,3H2,1-2H3;3-8,17H,2,16H2,1H3.
What are the key properties of 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene?
2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene has a molecular weight of 827.90 g/mol, XLogP of 12.19, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenoxy)-5-ethylphenol;N-ethyl-4-(4-ethyl-2-methoxyphenoxy)-3-fluoroaniline;4-ethyl-1-(2-fluoro-4-nitrophenoxy)-2-methoxybenzene is sourced from PubChem (CID 157184786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).