2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan

C15H9F6NO3 — CID 6085872

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan
SMILESC/C(=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)[N+](=O)[O-]
InChIInChI=1S/C15H9F6NO3/c1-8(22(23)24)4-12-2-3-13(25-12)9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h2-7H,1H3/b8-4+
InChIKeyWOPOTSLUAZDOBB-XBXARRHUSA-N
MW365.23 g/mol
LogP5.62
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan

2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan (PubChem CID 6085872) has the molecular formula C15H9F6NO3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan
PubChem CID6085872
Molecular FormulaC15H9F6NO3
Molecular Weight365.23 g/mol
Exact Mass365.05
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan
SMILESC/C(=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)[N+](=O)[O-]
InChIInChI=1S/C15H9F6NO3/c1-8(22(23)24)4-12-2-3-13(25-12)9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h2-7H,1H3/b8-4+
InChIKeyWOPOTSLUAZDOBB-XBXARRHUSA-N
XLogP5.62
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.23
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan
CID 70653843
2-(4-bromophenyl)-5-[(E)-2-nitroprop-1-enyl]furan
CID 2193450
3-[5-[(E)-2-nitroprop-1-enyl]furan-2-yl]pyridine
CID 55016356
2-(2-bromo-2-nitroethenyl)-5-(3,5-dimethylphenyl)furan
CID 71427197
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
CID 2803974
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 87239785
5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 960607
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863909
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863892
2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771792
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan (CID 6085872) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan is C/C(=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)[N+](=O)[O-].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan?
The InChIKey is WOPOTSLUAZDOBB-XBXARRHUSA-N. The full InChI is InChI=1S/C15H9F6NO3/c1-8(22(23)24)4-12-2-3-13(25-12)9-5-10(14(16,17)18)7-11(6-9)15(19,20)21/h2-7H,1H3/b8-4+.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan?
2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan has a molecular weight of 365.23 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-2-nitroprop-1-enyl]furan is sourced from PubChem (CID 6085872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).