2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran

C13H9BrF3NO3 — CID 63018736

IUPAC2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran
SMILESO=[N+]([O-])c1ccc(C(Br)Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C13H9BrF3NO3/c14-10(11-5-6-12(21-11)18(19)20)7-8-1-3-9(4-2-8)13(15,16)17/h1-6,10H,7H2
InChIKeyXQMRCOKLLVQQQP-UHFFFAOYSA-N
MW364.12 g/mol
LogP4.89
Rot. Bonds4

About 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran

2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran (PubChem CID 63018736) has the molecular formula C13H9BrF3NO3 and a molecular weight of 364.12 g/mol. Its IUPAC name is 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran
PubChem CID63018736
Molecular FormulaC13H9BrF3NO3
Molecular Weight364.12 g/mol
Exact Mass362.97
IUPAC Name2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran
SMILESO=[N+]([O-])c1ccc(C(Br)Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C13H9BrF3NO3/c14-10(11-5-6-12(21-11)18(19)20)7-8-1-3-9(4-2-8)13(15,16)17/h1-6,10H,7H2
InChIKeyXQMRCOKLLVQQQP-UHFFFAOYSA-N
XLogP4.89
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-bromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]furan
CID 63530053
2-(1-bromo-2-thiophen-2-ylethyl)-5-nitrofuran
CID 63017624
2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
CID 63017990
3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran
CID 65152402
(1R)-3,3,3-trifluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171198348
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
1,3-dibromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 107981106
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine
CID 114552962
2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
5-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 51150524
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran
CID 61096882
N-[2-methyl-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 145293615

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran?
The IUPAC name of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran (CID 63018736) is 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran.
What is the SMILES notation for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran?
The canonical SMILES for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran is O=[N+]([O-])c1ccc(C(Br)Cc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran?
The InChIKey is XQMRCOKLLVQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO3/c14-10(11-5-6-12(21-11)18(19)20)7-8-1-3-9(4-2-8)13(15,16)17/h1-6,10H,7H2.
What are the key properties of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran?
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran has a molecular weight of 364.12 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran is sourced from PubChem (CID 63018736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).