1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene

C16H11F3O — CID 175670443

IUPAC1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
SMILESC#Cc1cc(OC(F)(F)F)cc(-c2ccccc2C)c1
InChIInChI=1S/C16H11F3O/c1-3-12-8-13(15-7-5-4-6-11(15)2)10-14(9-12)20-16(17,18)19/h1,4-10H,2H3
InChIKeyZNFZZRRYODNQPY-UHFFFAOYSA-N
MW276.26 g/mol
LogP4.54
Rot. Bonds2

About 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene

1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene (PubChem CID 175670443) has the molecular formula C16H11F3O and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
PubChem CID175670443
Molecular FormulaC16H11F3O
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
SMILESC#Cc1cc(OC(F)(F)F)cc(-c2ccccc2C)c1
InChIInChI=1S/C16H11F3O/c1-3-12-8-13(15-7-5-4-6-11(15)2)10-14(9-12)20-16(17,18)19/h1,4-10H,2H3
InChIKeyZNFZZRRYODNQPY-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 54.54
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

3-(2-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221910
1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
CID 171367195
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 175670464
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
3-(2,3-dimethylphenyl)-5-(trifluoromethoxy)benzaldehyde
CID 175670387
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949
1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 166611458
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene (CID 175670443) is 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene is C#Cc1cc(OC(F)(F)F)cc(-c2ccccc2C)c1.
What is the InChIKey of 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene?
The InChIKey is ZNFZZRRYODNQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O/c1-3-12-8-13(15-7-5-4-6-11(15)2)10-14(9-12)20-16(17,18)19/h1,4-10H,2H3.
What are the key properties of 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene?
1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene has a molecular weight of 276.26 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 175670443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).