2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene

C15H8F3NO3 — CID 176548437

IUPAC2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESC#Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H8F3NO3/c1-2-10-9-12(5-8-14(10)19(20)21)11-3-6-13(7-4-11)22-15(16,17)18/h1,3-9H
InChIKeyPNZQFKWMERIUIM-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.14
Rot. Bonds3

About 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene

2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 176548437) has the molecular formula C15H8F3NO3 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID176548437
Molecular FormulaC15H8F3NO3
Molecular Weight307.23 g/mol
Exact Mass307.05
IUPAC Name2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESC#Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H8F3NO3/c1-2-10-9-12(5-8-14(10)19(20)21)11-3-6-13(7-4-11)22-15(16,17)18/h1,3-9H
InChIKeyPNZQFKWMERIUIM-UHFFFAOYSA-N
XLogP4.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.14
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

2-ethynyl-1-nitro-4-phenylbenzene
CID 176548417
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene
CID 166436384
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene
CID 176548420
3-nitro-6-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 135353115
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119011135

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene (CID 176548437) is 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene is C#Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is PNZQFKWMERIUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO3/c1-2-10-9-12(5-8-14(10)19(20)21)11-3-6-13(7-4-11)22-15(16,17)18/h1,3-9H.
What are the key properties of 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene?
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 307.23 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 176548437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).