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

C15H16F2N2O2 — CID 43787026

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline
SMILESCC(Nc1cc([N+](=O)[O-])c(F)cc1F)C1CC2C=CC1C2
InChIInChI=1S/C15H16F2N2O2/c1-8(11-5-9-2-3-10(11)4-9)18-14-7-15(19(20)21)13(17)6-12(14)16/h2-3,6-11,18H,4-5H2,1H3
InChIKeyGPVIYHYBCOPPTK-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.89
Rot. Bonds4

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

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline (PubChem CID 43787026) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline
PubChem CID43787026
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline
SMILESCC(Nc1cc([N+](=O)[O-])c(F)cc1F)C1CC2C=CC1C2
InChIInChI=1S/C15H16F2N2O2/c1-8(11-5-9-2-3-10(11)4-9)18-14-7-15(19(20)21)13(17)6-12(14)16/h2-3,6-11,18H,4-5H2,1H3
InChIKeyGPVIYHYBCOPPTK-UHFFFAOYSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.89
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]-4-fluoro-2-nitroaniline
CID 43781447
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline
CID 63478127
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4-fluorobenzamide
CID 43783758
2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561398
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoroaniline
CID 43762976
2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43725169
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-bromo-3,5-dimethylaniline
CID 107571952
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-5-chloro-2-methoxyaniline
CID 43760993
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
CID 104652554
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-chloro-4-methylaniline
CID 43772670
N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43725182

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline (CID 43787026) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline is CC(Nc1cc([N+](=O)[O-])c(F)cc1F)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline?
The InChIKey is GPVIYHYBCOPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-8(11-5-9-2-3-10(11)4-9)18-14-7-15(19(20)21)13(17)6-12(14)16/h2-3,6-11,18H,4-5H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2,4-difluoro-5-nitroaniline has a molecular weight of 294.30 g/mol, XLogP of 3.89, 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]-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 43787026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).