4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline

C12H15FN2O2 — CID 103591884

IUPAC4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline
SMILESC=CCC(C)Nc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O2/c1-4-5-9(3)14-11-6-8(2)10(13)7-12(11)15(16)17/h4,6-7,9,14H,1,5H2,2-3H3
InChIKeyOGYINUGGZXEBCZ-UHFFFAOYSA-N
MW238.26 g/mol
LogP3.42
Rot. Bonds5

About 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline

4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline (PubChem CID 103591884) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline
PubChem CID103591884
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline
SMILESC=CCC(C)Nc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O2/c1-4-5-9(3)14-11-6-8(2)10(13)7-12(11)15(16)17/h4,6-7,9,14H,1,5H2,2-3H3
InChIKeyOGYINUGGZXEBCZ-UHFFFAOYSA-N
XLogP3.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
CID 103594176
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 103591616
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336
1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline?
The IUPAC name of 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline (CID 103591884) is 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline.
What is the SMILES notation for 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline?
The canonical SMILES for 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline is C=CCC(C)Nc1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline?
The InChIKey is OGYINUGGZXEBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-4-5-9(3)14-11-6-8(2)10(13)7-12(11)15(16)17/h4,6-7,9,14H,1,5H2,2-3H3.
What are the key properties of 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline?
4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline has a molecular weight of 238.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline is sourced from PubChem (CID 103591884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).