3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline

C11H12F2N2O2 — CID 113466654

IUPAC3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
SMILESC=CCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N2O2/c1-3-4-7(2)14-10-6-8(12)5-9(13)11(10)15(16)17/h3,5-7,14H,1,4H2,2H3
InChIKeyGRNOJKGUXZHJLD-UHFFFAOYSA-N
MW242.22 g/mol
LogP3.25
Rot. Bonds5

About 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline

3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline (PubChem CID 113466654) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
PubChem CID113466654
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
SMILESC=CCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N2O2/c1-3-4-7(2)14-10-6-8(12)5-9(13)11(10)15(16)17/h3,5-7,14H,1,4H2,2H3
InChIKeyGRNOJKGUXZHJLD-UHFFFAOYSA-N
XLogP3.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 53.25
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

2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 115507985
4-fluoro-5-methyl-2-nitro-N-pent-4-en-2-ylaniline
CID 103591884
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
3,5-difluoro-2-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 83144735
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
2-(3,5-difluoro-2-nitroanilino)butanedioic acid
CID 115507496
3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 115507838
2-nitro-3-(pent-4-en-2-ylamino)benzonitrile
CID 113466659

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline?
The IUPAC name of 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline (CID 113466654) is 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline.
What is the SMILES notation for 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline?
The canonical SMILES for 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline is C=CCC(C)Nc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline?
The InChIKey is GRNOJKGUXZHJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-3-4-7(2)14-10-6-8(12)5-9(13)11(10)15(16)17/h3,5-7,14H,1,4H2,2H3.
What are the key properties of 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline?
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline has a molecular weight of 242.22 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline is sourced from PubChem (CID 113466654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).