4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C17H19F3O — CID 132502978

IUPAC4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC(C)(C)c1ccc(C#CC(O)(C2CC2)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O/c1-15(2,3)13-6-4-12(5-7-13)10-11-16(21,14-8-9-14)17(18,19)20/h4-7,14,21H,8-9H2,1-3H3
InChIKeyALAGENFYULJMNC-UHFFFAOYSA-N
MW296.33 g/mol
LogP4.04
Rot. Bonds1

About 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 132502978) has the molecular formula C17H19F3O and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID132502978
Molecular FormulaC17H19F3O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC(C)(C)c1ccc(C#CC(O)(C2CC2)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O/c1-15(2,3)13-6-4-12(5-7-13)10-11-16(21,14-8-9-14)17(18,19)20/h4-7,14,21H,8-9H2,1-3H3
InChIKeyALAGENFYULJMNC-UHFFFAOYSA-N
XLogP4.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol
CID 122452198
2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
CID 165177807
2-(4-tert-butylphenyl)ethynyl-dicyclohexylphosphanium
CID 102108659
1-(1,1-dicyclopropyl-2,2,2-trifluoroethyl)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 22983565
1-tert-butyl-4-(3,3-dimethylbut-1-ynyl)benzene;ethyl 2,2-dimethylpropanoate
CID 159438295
2-(4-tert-butylphenyl)-1-cyclobutylpropan-2-ol
CID 113490168
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791
4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol
CID 11666488
2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 65146410
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 132502978) is 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is CC(C)(C)c1ccc(C#CC(O)(C2CC2)C(F)(F)F)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is ALAGENFYULJMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O/c1-15(2,3)13-6-4-12(5-7-13)10-11-16(21,14-8-9-14)17(18,19)20/h4-7,14,21H,8-9H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 296.33 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 132502978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).