2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline

C13H17FN2O5 — CID 104705696

IUPAC2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
SMILESCOc1cc(NCC2(OC)CCOC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-19-12-6-10(9(14)5-11(12)16(17)18)15-7-13(20-2)3-4-21-8-13/h5-6,15H,3-4,7-8H2,1-2H3
InChIKeyZRLURKDYVVANNE-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.96
Rot. Bonds6

About 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline

2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline (PubChem CID 104705696) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
PubChem CID104705696
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
SMILESCOc1cc(NCC2(OC)CCOC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-19-12-6-10(9(14)5-11(12)16(17)18)15-7-13(20-2)3-4-21-8-13/h5-6,15H,3-4,7-8H2,1-2H3
InChIKeyZRLURKDYVVANNE-UHFFFAOYSA-N
XLogP1.96
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
CID 103883494
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 103883278
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
CID 107260383
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-fluoro-5-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 103883301
2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline
CID 97063282
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline (CID 104705696) is 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline is COc1cc(NCC2(OC)CCOC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline?
The InChIKey is ZRLURKDYVVANNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-19-12-6-10(9(14)5-11(12)16(17)18)15-7-13(20-2)3-4-21-8-13/h5-6,15H,3-4,7-8H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline?
2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline has a molecular weight of 300.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 104705696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).