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

C18H11F3O — CID 154717761

IUPAC2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
SMILESFC(F)(F)c1ccc(C#CC2C=Cc3ccccc3O2)cc1
InChIInChI=1S/C18H11F3O/c19-18(20,21)15-9-5-13(6-10-15)7-11-16-12-8-14-3-1-2-4-17(14)22-16/h1-6,8-10,12,16H
InChIKeyORTNFFNIJZFTNJ-UHFFFAOYSA-N
MW300.28 g/mol
LogP4.53
Rot. Bonds

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

2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene (PubChem CID 154717761) has the molecular formula C18H11F3O and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
PubChem CID154717761
Molecular FormulaC18H11F3O
Molecular Weight300.28 g/mol
Exact Mass300.08
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
SMILESFC(F)(F)c1ccc(C#CC2C=Cc3ccccc3O2)cc1
InChIInChI=1S/C18H11F3O/c19-18(20,21)15-9-5-13(6-10-15)7-11-16-12-8-14-3-1-2-4-17(14)22-16/h1-6,8-10,12,16H
InChIKeyORTNFFNIJZFTNJ-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(trifluoromethyl)phenyl]-2H-chromene
CID 118487630
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
(6S,7R)-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,3,6,7-tetrahydrobenzo[g][1,4]benzodioxin-6-ol
CID 102340084
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
1-(2H-chromen-2-yl)-1,1,3,3,3-pentafluoropropan-2-one
CID 154585851
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
3-nitro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene
CID 171353096
6-(trifluoromethyl)-2H-chromene-2-carboxylic acid
CID 174270923
trimethyl-[10-[4-(trifluoromethyl)phenyl]deca-1,3,5,7,9-pentaynyl]silane
CID 102177171
1-(trifluoromethyl)-4-[(E)-2-[4-[2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221378
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
2-(1,1,2,2,2-pentafluoroethyl)-2H-chromen-3-ol
CID 18755186

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene (CID 154717761) is 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene is FC(F)(F)c1ccc(C#CC2C=Cc3ccccc3O2)cc1.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene?
The InChIKey is ORTNFFNIJZFTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O/c19-18(20,21)15-9-5-13(6-10-15)7-11-16-12-8-14-3-1-2-4-17(14)22-16/h1-6,8-10,12,16H.
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene?
2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene has a molecular weight of 300.28 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2H-chromene is sourced from PubChem (CID 154717761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).