3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene

C19H9F6NO3 — CID 171353096

IUPAC3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
SMILESO=[N+]([O-])C1=Cc2cc(C#Cc3ccc(C(F)(F)F)cc3)ccc2OC1C(F)(F)F
InChIInChI=1S/C19H9F6NO3/c20-18(21,22)14-6-3-11(4-7-14)1-2-12-5-8-16-13(9-12)10-15(26(27)28)17(29-16)19(23,24)25/h3-10,17H
InChIKeyIPULFSRRVIRPQW-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.05
Rot. Bonds1

About 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene

3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene (PubChem CID 171353096) has the molecular formula C19H9F6NO3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene.

Molecular Properties

Compound Name3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
PubChem CID171353096
Molecular FormulaC19H9F6NO3
Molecular Weight413.27 g/mol
Exact Mass413.05
IUPAC Name3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
SMILESO=[N+]([O-])C1=Cc2cc(C#Cc3ccc(C(F)(F)F)cc3)ccc2OC1C(F)(F)F
InChIInChI=1S/C19H9F6NO3/c20-18(21,22)14-6-3-11(4-7-14)1-2-12-5-8-16-13(9-12)10-15(26(27)28)17(29-16)19(23,24)25/h3-10,17H
InChIKeyIPULFSRRVIRPQW-UHFFFAOYSA-N
XLogP5.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

triethyl-[2-[3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl]ethynyl]silane
CID 164628974
(2R)-6-chloro-3-nitro-2-(trichloromethyl)-2H-chromene
CID 125495369
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
CID 154717761
6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
CID 2732972
(2S)-6-chloro-2-(2-chlorophenyl)-3-nitro-2H-chromene
CID 6925452
1-(trifluoromethyl)-4-[(E)-2-[4-[2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221378
1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole
CID 53329005
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
(2S)-2-(2-chloro-6-fluorophenyl)-3-nitro-2H-chromene
CID 6925208
[2-methoxy-6-nitro-2-[4-(trifluoromethyl)phenyl]chromen-3-yl]-trimethylsilane
CID 132942354

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene?
The IUPAC name of 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene (CID 171353096) is 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene.
What is the SMILES notation for 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene?
The canonical SMILES for 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene is O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(C(F)(F)F)cc3)ccc2OC1C(F)(F)F.
What is the InChIKey of 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene?
The InChIKey is IPULFSRRVIRPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F6NO3/c20-18(21,22)14-6-3-11(4-7-14)1-2-12-5-8-16-13(9-12)10-15(26(27)28)17(29-16)19(23,24)25/h3-10,17H.
What are the key properties of 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene?
3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene has a molecular weight of 413.27 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene is sourced from PubChem (CID 171353096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).