4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline

C12H10BrFN2O3 — CID 66112225

IUPAC4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCCc1ccco1
InChIInChI=1S/C12H10BrFN2O3/c13-9-6-12(16(17)18)11(7-10(9)14)15-4-3-8-2-1-5-19-8/h1-2,5-7,15H,3-4H2
InChIKeyOKCHODIWDMPDCR-UHFFFAOYSA-N
MW329.13 g/mol
LogP3.74
Rot. Bonds5

About 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline

4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline (PubChem CID 66112225) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
PubChem CID66112225
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCCc1ccco1
InChIInChI=1S/C12H10BrFN2O3/c13-9-6-12(16(17)18)11(7-10(9)14)15-4-3-8-2-1-5-19-8/h1-2,5-7,15H,3-4H2
InChIKeyOKCHODIWDMPDCR-UHFFFAOYSA-N
XLogP3.74
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82784596
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline
CID 106177521
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
CID 112649053
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
N-[2-(furan-2-yl)ethyl]-8-nitroquinolin-5-amine
CID 60661662
3-N-[2-(furan-2-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80804045
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249
5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107592138

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline (CID 66112225) is 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1NCCc1ccco1.
What is the InChIKey of 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline?
The InChIKey is OKCHODIWDMPDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c13-9-6-12(16(17)18)11(7-10(9)14)15-4-3-8-2-1-5-19-8/h1-2,5-7,15H,3-4H2.
What are the key properties of 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline?
4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline has a molecular weight of 329.13 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 66112225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).