4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene

C18H15F3O — CID 175665602

IUPAC4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene
SMILESC#Cc1ccc(OC(F)(F)F)c(-c2cccc(C(C)C)c2)c1
InChIInChI=1S/C18H15F3O/c1-4-13-8-9-17(22-18(19,20)21)16(10-13)15-7-5-6-14(11-15)12(2)3/h1,5-12H,2-3H3
InChIKeyHGCZDSGASFWZHW-UHFFFAOYSA-N
MW304.31 g/mol
LogP5.36
Rot. Bonds3

About 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene

4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene (PubChem CID 175665602) has the molecular formula C18H15F3O and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene
PubChem CID175665602
Molecular FormulaC18H15F3O
Molecular Weight304.31 g/mol
Exact Mass304.11
IUPAC Name4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene
SMILESC#Cc1ccc(OC(F)(F)F)c(-c2cccc(C(C)C)c2)c1
InChIInChI=1S/C18H15F3O/c1-4-13-8-9-17(22-18(19,20)21)16(10-13)15-7-5-6-14(11-15)12(2)3/h1,5-12H,2-3H3
InChIKeyHGCZDSGASFWZHW-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.31
LogP ≤ 55.36
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

4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene
CID 172879669
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728
4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde
CID 175665723
4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 156599982
1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole
CID 172906887
2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene
CID 59987619
1-propan-2-yl-3-[2-(trifluoromethoxy)phenoxy]benzene
CID 175733827
1-fluoro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 46313769
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene
CID 170994931
1-fluoro-2-(3-propan-2-ylphenyl)benzene
CID 20871867
3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde
CID 175670422

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene (CID 175665602) is 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene is C#Cc1ccc(OC(F)(F)F)c(-c2cccc(C(C)C)c2)c1.
What is the InChIKey of 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene?
The InChIKey is HGCZDSGASFWZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O/c1-4-13-8-9-17(22-18(19,20)21)16(10-13)15-7-5-6-14(11-15)12(2)3/h1,5-12H,2-3H3.
What are the key properties of 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene?
4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene has a molecular weight of 304.31 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 175665602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).