2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan

C12H8F3NO4 — CID 168527002

IUPAC2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan
SMILESO=[N+]([O-])c1cc(-c2ccco2)ccc1OCC(F)(F)F
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)7-20-11-4-3-8(6-9(11)16(17)18)10-2-1-5-19-10/h1-6H,7H2
InChIKeyUFHIONKWCSNDEU-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.80
Rot. Bonds4

About 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan

2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan (PubChem CID 168527002) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan.

Molecular Properties

Compound Name2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan
PubChem CID168527002
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan
SMILESO=[N+]([O-])c1cc(-c2ccco2)ccc1OCC(F)(F)F
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)7-20-11-4-3-8(6-9(11)16(17)18)10-2-1-5-19-10/h1-6H,7H2
InChIKeyUFHIONKWCSNDEU-UHFFFAOYSA-N
XLogP3.80
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
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-(furan-2-yl)-2-nitrophenol
CID 53221595
2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]furan
CID 168528176
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056017
2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan
CID 168527468
2-[2-nitro-5-(trifluoromethyl)phenyl]furan
CID 168526595
4-(furan-2-yl)-2-(trifluoromethyl)pyridine
CID 90317774
5-nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
CID 12868380
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
[5-(furan-2-yl)-2-nitrophenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 25064957
2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]furan
CID 168525152
2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
CID 86735504

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan?
The IUPAC name of 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan (CID 168527002) is 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan.
What is the SMILES notation for 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan?
The canonical SMILES for 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan is O=[N+]([O-])c1cc(-c2ccco2)ccc1OCC(F)(F)F.
What is the InChIKey of 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan?
The InChIKey is UFHIONKWCSNDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c13-12(14,15)7-20-11-4-3-8(6-9(11)16(17)18)10-2-1-5-19-10/h1-6H,7H2.
What are the key properties of 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan?
2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan has a molecular weight of 287.19 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan is sourced from PubChem (CID 168527002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).