2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan

C18H8F6N2O5 — CID 10551341

IUPAC2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
SMILESO=[N+]([O-])c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3C(F)(F)F)o2)c(C(F)(F)F)c1
InChIInChI=1S/C18H8F6N2O5/c19-17(20,21)13-7-9(25(27)28)1-3-11(13)15-5-6-16(31-15)12-4-2-10(26(29)30)8-14(12)18(22,23)24/h1-8H
InChIKeyJTDGPFYEZOPGEL-UHFFFAOYSA-N
MW446.26 g/mol
LogP6.47
Rot. Bonds4

About 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan

2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan (PubChem CID 10551341) has the molecular formula C18H8F6N2O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan.

Molecular Properties

Compound Name2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
PubChem CID10551341
Molecular FormulaC18H8F6N2O5
Molecular Weight446.26 g/mol
Exact Mass446.03
IUPAC Name2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
SMILESO=[N+]([O-])c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3C(F)(F)F)o2)c(C(F)(F)F)c1
InChIInChI=1S/C18H8F6N2O5/c19-17(20,21)13-7-9(25(27)28)1-3-11(13)15-5-6-16(31-15)12-4-2-10(26(29)30)8-14(12)18(22,23)24/h1-8H
InChIKeyJTDGPFYEZOPGEL-UHFFFAOYSA-N
XLogP6.47
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.26
LogP ≤ 56.47
H-Bond Donors ≤ 50
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

1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one
CID 135262001
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
6-[4-nitro-2-(trifluoromethyl)phenyl]-1H-indazole
CID 174839288
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
CID 57142746

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan?
The IUPAC name of 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan (CID 10551341) is 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan.
What is the SMILES notation for 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan?
The canonical SMILES for 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan is O=[N+]([O-])c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3C(F)(F)F)o2)c(C(F)(F)F)c1.
What is the InChIKey of 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan?
The InChIKey is JTDGPFYEZOPGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F6N2O5/c19-17(20,21)13-7-9(25(27)28)1-3-11(13)15-5-6-16(31-15)12-4-2-10(26(29)30)8-14(12)18(22,23)24/h1-8H.
What are the key properties of 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan?
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan has a molecular weight of 446.26 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan is sourced from PubChem (CID 10551341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).