[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane

C17H19F2N3O5 — CID 171494347

IUPAC[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane
SMILESCC.CC(=O)OCc1ccc(Nc2nc(OC(F)F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13F2N3O5.C2H6/c1-9(21)24-8-10-2-4-11(5-3-10)18-14-12(20(22)23)6-7-13(19-14)25-15(16)17;1-2/h2-7,15H,8H2,1H3,(H,18,19);1-2H3
InChIKeyQHXXCRPTQOCRNT-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.42
Rot. Bonds7

About [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane

[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane (PubChem CID 171494347) has the molecular formula C17H19F2N3O5 and a molecular weight of 383.35 g/mol. Its IUPAC name is [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane.

Molecular Properties

Compound Name[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane
PubChem CID171494347
Molecular FormulaC17H19F2N3O5
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane
SMILESCC.CC(=O)OCc1ccc(Nc2nc(OC(F)F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13F2N3O5.C2H6/c1-9(21)24-8-10-2-4-11(5-3-10)18-14-12(20(22)23)6-7-13(19-14)25-15(16)17;1-2/h2-7,15H,8H2,1H3,(H,18,19);1-2H3
InChIKeyQHXXCRPTQOCRNT-UHFFFAOYSA-N
XLogP4.42
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate
CID 171494348
[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methanol
CID 171496139
(3,4-dinitrophenyl)methyl acetate
CID 152629976
[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
CID 171494702
6-fluoro-N-[4-(methoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 171495426
[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
CID 150736325
N-(4-bromophenyl)-3-nitro-6-phenylmethoxypyridin-2-amine
CID 67312149
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182
methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
CID 171495729
6-chloro-N-[4-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330240
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane?
The IUPAC name of [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane (CID 171494347) is [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane.
What is the SMILES notation for [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane?
The canonical SMILES for [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane is CC.CC(=O)OCc1ccc(Nc2nc(OC(F)F)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane?
The InChIKey is QHXXCRPTQOCRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O5.C2H6/c1-9(21)24-8-10-2-4-11(5-3-10)18-14-12(20(22)23)6-7-13(19-14)25-15(16)17;1-2/h2-7,15H,8H2,1H3,(H,18,19);1-2H3.
What are the key properties of [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane?
[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane has a molecular weight of 383.35 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane is sourced from PubChem (CID 171494347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).