3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline

C12H15FN2O3 — CID 115698636

IUPAC3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
SMILESC=C(C)COCCNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O3/c1-9(2)8-18-7-6-14-11-5-3-4-10(13)12(11)15(16)17/h3-5,14H,1,6-8H2,2H3
InChIKeyGDCNWJYRVIDHLH-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.74
Rot. Bonds7

About 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline

3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline (PubChem CID 115698636) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
PubChem CID115698636
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
SMILESC=C(C)COCCNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O3/c1-9(2)8-18-7-6-14-11-5-3-4-10(13)12(11)15(16)17/h3-5,14H,1,6-8H2,2H3
InChIKeyGDCNWJYRVIDHLH-UHFFFAOYSA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
CID 114468100
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 114468800
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
5-(3-fluoro-2-nitroanilino)pentanamide
CID 106238518
1-(2-fluorophenyl)-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 113258094
N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
CID 115700380

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline (CID 115698636) is 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline is C=C(C)COCCNc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline?
The InChIKey is GDCNWJYRVIDHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-9(2)8-18-7-6-14-11-5-3-4-10(13)12(11)15(16)17/h3-5,14H,1,6-8H2,2H3.
What are the key properties of 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline?
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline has a molecular weight of 254.26 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline is sourced from PubChem (CID 115698636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).