2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline

C13H12F2N2O4 — CID 133467487

IUPAC2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1OC(F)F)c1ccco1
InChIInChI=1S/C13H12F2N2O4/c1-8(11-3-2-6-20-11)16-10-5-4-9(17(18)19)7-12(10)21-13(14)15/h2-8,13,16H,1H3
InChIKeyNSSNRWDMJMPAAL-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.96
Rot. Bonds6

About 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline

2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline (PubChem CID 133467487) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline
PubChem CID133467487
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1OC(F)F)c1ccco1
InChIInChI=1S/C13H12F2N2O4/c1-8(11-3-2-6-20-11)16-10-5-4-9(17(18)19)7-12(10)21-13(14)15/h2-8,13,16H,1H3
InChIKeyNSSNRWDMJMPAAL-UHFFFAOYSA-N
XLogP3.96
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(furan-2-yl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 81403263
N-[1-(furan-2-yl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 18116900
[4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone
CID 133468016
2-fluoro-N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62631841
N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
CID 133467157
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
CID 43720078
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 9026379
2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
CID 133474708
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
CID 9283923

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline (CID 133467487) is 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])cc1OC(F)F)c1ccco1.
What is the InChIKey of 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline?
The InChIKey is NSSNRWDMJMPAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-8(11-3-2-6-20-11)16-10-5-4-9(17(18)19)7-12(10)21-13(14)15/h2-8,13,16H,1H3.
What are the key properties of 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline?
2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline has a molecular weight of 298.25 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 133467487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).