3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline

C10H13FN2O3 — CID 61397781

IUPAC3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
SMILESCOCCN(C)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O3/c1-12(6-7-16-2)9-5-3-4-8(11)10(9)13(14)15/h3-5H,6-7H2,1-2H3
InChIKeyVNAOUGALPPMEHS-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.82
Rot. Bonds5

About 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline

3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline (PubChem CID 61397781) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
PubChem CID61397781
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
SMILESCOCCN(C)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O3/c1-12(6-7-16-2)9-5-3-4-8(11)10(9)13(14)15/h3-5H,6-7H2,1-2H3
InChIKeyVNAOUGALPPMEHS-UHFFFAOYSA-N
XLogP1.82
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 105419880
3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 47406337
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline?
The IUPAC name of 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline (CID 61397781) is 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline is COCCN(C)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline?
The InChIKey is VNAOUGALPPMEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3/c1-12(6-7-16-2)9-5-3-4-8(11)10(9)13(14)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline?
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline has a molecular weight of 228.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 61397781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).