2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol

C12H16F2N2O4 — CID 107484162

IUPAC2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol
SMILESCCOc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16F2N2O4/c1-2-20-11-6-9(5-10(7-11)16(18)19)15(3-4-17)8-12(13)14/h5-7,12,17H,2-4,8H2,1H3
InChIKeyOSRVQDQHGXUKOL-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.06
Rot. Bonds8

About 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol

2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol (PubChem CID 107484162) has the molecular formula C12H16F2N2O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol
PubChem CID107484162
Molecular FormulaC12H16F2N2O4
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol
SMILESCCOc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16F2N2O4/c1-2-20-11-6-9(5-10(7-11)16(18)19)15(3-4-17)8-12(13)14/h5-7,12,17H,2-4,8H2,1H3
InChIKeyOSRVQDQHGXUKOL-UHFFFAOYSA-N
XLogP2.06
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol
CID 107495054
2-[N-(2,2-difluoroethyl)-3-nitro-5-(propylamino)anilino]ethanol
CID 107495088
2-(N-cyclobutyl-3-ethoxy-5-nitroanilino)ethanol
CID 102869080
3-(3-ethoxy-5-nitroanilino)butan-1-ol
CID 83186674
2-[(3-bromo-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484213
1-[(3-ethoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952070
3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one
CID 134624811
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107484511
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol
CID 80743991
2-[2-(difluoromethyl)-N-ethyl-4-nitroanilino]ethanol
CID 55230998

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol?
The IUPAC name of 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol (CID 107484162) is 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol.
What is the SMILES notation for 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol?
The canonical SMILES for 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol is CCOc1cc(N(CCO)CC(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol?
The InChIKey is OSRVQDQHGXUKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4/c1-2-20-11-6-9(5-10(7-11)16(18)19)15(3-4-17)8-12(13)14/h5-7,12,17H,2-4,8H2,1H3.
What are the key properties of 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol?
2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol has a molecular weight of 290.27 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol is sourced from PubChem (CID 107484162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).