N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline

C12H9BrF2N2O3 — CID 104652554

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
SMILESCC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1ccc(Br)o1
InChIInChI=1S/C12H9BrF2N2O3/c1-6(11-2-3-12(13)20-11)16-9-5-10(17(18)19)8(15)4-7(9)14/h2-6,16H,1H3
InChIKeyMQUAVKNMBQDLIP-UHFFFAOYSA-N
MW347.12 g/mol
LogP4.40
Rot. Bonds4

About N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline

N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline (PubChem CID 104652554) has the molecular formula C12H9BrF2N2O3 and a molecular weight of 347.12 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
PubChem CID104652554
Molecular FormulaC12H9BrF2N2O3
Molecular Weight347.12 g/mol
Exact Mass345.98
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
SMILESCC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1ccc(Br)o1
InChIInChI=1S/C12H9BrF2N2O3/c1-6(11-2-3-12(13)20-11)16-9-5-10(17(18)19)8(15)4-7(9)14/h2-6,16H,1H3
InChIKeyMQUAVKNMBQDLIP-UHFFFAOYSA-N
XLogP4.40
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 54.40
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

N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline
CID 104652507
N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43725182
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43725169
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
CID 104653215
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219
2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
CID 43719162
5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 66101615
2,4-difluoro-5-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561398
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-dimethylaniline
CID 113437433
N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-5-methylaniline
CID 104653096

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline (CID 104652554) is N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline is CC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1ccc(Br)o1.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline?
The InChIKey is MQUAVKNMBQDLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O3/c1-6(11-2-3-12(13)20-11)16-9-5-10(17(18)19)8(15)4-7(9)14/h2-6,16H,1H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline?
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline has a molecular weight of 347.12 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 104652554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).