2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene

C17H9F4NO2S — CID 23372817

IUPAC2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene
SMILESO=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H9F4NO2S/c18-12-5-1-11(2-6-12)16-14(9-15(25-16)17(19,20)21)10-3-7-13(8-4-10)22(23)24/h1-9H
InChIKeyKZLMCYDUFDMGCE-UHFFFAOYSA-N
MW367.32 g/mol
LogP6.15
Rot. Bonds3

About 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene

2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene (PubChem CID 23372817) has the molecular formula C17H9F4NO2S and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene
PubChem CID23372817
Molecular FormulaC17H9F4NO2S
Molecular Weight367.32 g/mol
Exact Mass367.03
IUPAC Name2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene
SMILESO=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H9F4NO2S/c18-12-5-1-11(2-6-12)16-14(9-15(25-16)17(19,20)21)10-3-7-13(8-4-10)22(23)24/h1-9H
InChIKeyKZLMCYDUFDMGCE-UHFFFAOYSA-N
XLogP6.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.32
LogP ≤ 56.15
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-fluorophenyl)-3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)thiophene
CID 142954591
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene
CID 87955894
1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole
CID 130297486
3-fluoro-7-nitrodibenzothiophene
CID 54152265
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 126060321
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene?
The IUPAC name of 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene (CID 23372817) is 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene?
The canonical SMILES for 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene is O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene?
The InChIKey is KZLMCYDUFDMGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4NO2S/c18-12-5-1-11(2-6-12)16-14(9-15(25-16)17(19,20)21)10-3-7-13(8-4-10)22(23)24/h1-9H.
What are the key properties of 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene?
2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene has a molecular weight of 367.32 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(4-nitrophenyl)-5-(trifluoromethyl)thiophene is sourced from PubChem (CID 23372817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).