N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline

C15H17FN2O2 — CID 43781447

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])C1CC2C=CC1C2
InChIInChI=1S/C15H17FN2O2/c1-9(13-7-10-2-3-11(13)6-10)17-14-5-4-12(16)8-15(14)18(19)20/h2-5,8-11,13,17H,6-7H2,1H3
InChIKeyPSQDFALPSXNZPP-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.75
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline (PubChem CID 43781447) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline
PubChem CID43781447
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])C1CC2C=CC1C2
InChIInChI=1S/C15H17FN2O2/c1-9(13-7-10-2-3-11(13)6-10)17-14-5-4-12(16)8-15(14)18(19)20/h2-5,8-11,13,17H,6-7H2,1H3
InChIKeyPSQDFALPSXNZPP-UHFFFAOYSA-N
XLogP3.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.75
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

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43787026
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline
CID 63478127
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
1-(4-fluoro-2-nitroanilino)ethoxy-hydroxy-oxophosphanium
CID 173362705
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-chloro-4-methylaniline
CID 43772670
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
4-fluoro-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79535891
N-(4-fluoro-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599097
1-N,1-N-diethyl-2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 115594916
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline (CID 43781447) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline is CC(Nc1ccc(F)cc1[N+](=O)[O-])C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline?
The InChIKey is PSQDFALPSXNZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-9(13-7-10-2-3-11(13)6-10)17-14-5-4-12(16)8-15(14)18(19)20/h2-5,8-11,13,17H,6-7H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline has a molecular weight of 276.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 43781447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).