4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane

C16H23F2N3O4 — CID 159565656

IUPAC4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane
SMILESC.C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)ccc1N
InChIInChI=1S/C7H7FN2O3.C7H8FNO.2CH4/c1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-10-7-4-5(8)2-3-6(7)9;;/h2-3H,9H2,1H3;2-4H,9H2,1H3;2*1H4
InChIKeyMHDYBIPRYQMVRF-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.01
Rot. Bonds3

About 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane

4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane (PubChem CID 159565656) has the molecular formula C16H23F2N3O4 and a molecular weight of 359.37 g/mol. Its IUPAC name is 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane.

Molecular Properties

Compound Name4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane
PubChem CID159565656
Molecular FormulaC16H23F2N3O4
Molecular Weight359.37 g/mol
Exact Mass359.17
IUPAC Name4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane
SMILESC.C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)ccc1N
InChIInChI=1S/C7H7FN2O3.C7H8FNO.2CH4/c1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-10-7-4-5(8)2-3-6(7)9;;/h2-3H,9H2,1H3;2-4H,9H2,1H3;2*1H4
InChIKeyMHDYBIPRYQMVRF-UHFFFAOYSA-N
XLogP4.01
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium;4-fluoro-2-methoxy-1-nitrobenzene;methane;methanethiolate;2-methoxy-4-methylsulfanyl-1-nitrobenzene;2-methoxy-4-methylsulfonylaniline;2-methoxy-4-methylsulfonyl-1-nitrobenzene
CID 159119652
ethane;2-methoxy-4-methyl-5-nitroaniline
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5-fluoro-1,2-dimethoxy-3-nitrobenzene
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2-(5-fluoro-2-nitrophenoxy)pyridin-3-amine
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1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine
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2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
4-fluoro-2-methoxy-1-[(2-nitrophenyl)methyl]benzene
CID 122463913
1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
CID 162152668
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
4-fluoro-2-methoxy-6-nitrophenol
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane?
The IUPAC name of 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane (CID 159565656) is 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane.
What is the SMILES notation for 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane?
The canonical SMILES for 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane is C.C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane?
The InChIKey is MHDYBIPRYQMVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O3.C7H8FNO.2CH4/c1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-10-7-4-5(8)2-3-6(7)9;;/h2-3H,9H2,1H3;2-4H,9H2,1H3;2*1H4.
What are the key properties of 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane?
4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane has a molecular weight of 359.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxyaniline;4-fluoro-2-methoxy-5-nitroaniline;methane is sourced from PubChem (CID 159565656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).