3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline

C12H15FN2O3 — CID 133439115

IUPAC3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline
SMILESC=C(C)CN(C)c1cc(OC)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O3/c1-8(2)7-14(3)11-6-9(18-4)5-10(13)12(11)15(16)17/h5-6H,1,7H2,2-4H3
InChIKeyAATWDPFSACHYNB-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.75
Rot. Bonds5

About 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline

3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline (PubChem CID 133439115) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline
PubChem CID133439115
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline
SMILESC=C(C)CN(C)c1cc(OC)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O3/c1-8(2)7-14(3)11-6-9(18-4)5-10(13)12(11)15(16)17/h5-6H,1,7H2,2-4H3
InChIKeyAATWDPFSACHYNB-UHFFFAOYSA-N
XLogP2.75
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
CID 133381446
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 133439070
3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
CID 75506053
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
1-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
CID 160773806
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate
CID 133439107

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline?
The IUPAC name of 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline (CID 133439115) is 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline.
What is the SMILES notation for 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline?
The canonical SMILES for 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline is C=C(C)CN(C)c1cc(OC)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline?
The InChIKey is AATWDPFSACHYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-8(2)7-14(3)11-6-9(18-4)5-10(13)12(11)15(16)17/h5-6H,1,7H2,2-4H3.
What are the key properties of 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline?
3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline has a molecular weight of 254.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline is sourced from PubChem (CID 133439115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).