(Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol

C15H15F3O — CID 10659521

IUPAC(Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol
SMILESCCCC(O)/C(C#Cc1ccccc1)=C\C(F)(F)F
InChIInChI=1S/C15H15F3O/c1-2-6-14(19)13(11-15(16,17)18)10-9-12-7-4-3-5-8-12/h3-5,7-8,11,14,19H,2,6H2,1H3/b13-11-
InChIKeyTXLSISJBOOHDCR-QBFSEMIESA-N
MW268.28 g/mol
LogP3.69
Rot. Bonds3

About (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol

(Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol (PubChem CID 10659521) has the molecular formula C15H15F3O and a molecular weight of 268.28 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol
PubChem CID10659521
Molecular FormulaC15H15F3O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name(Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol
SMILESCCCC(O)/C(C#Cc1ccccc1)=C\C(F)(F)F
InChIInChI=1S/C15H15F3O/c1-2-6-14(19)13(11-15(16,17)18)10-9-12-7-4-3-5-8-12/h3-5,7-8,11,14,19H,2,6H2,1H3/b13-11-
InChIKeyTXLSISJBOOHDCR-QBFSEMIESA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.69
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-hydroxy-1-phenylhept-1-yn-3-one
CID 130646354
3-fluorohex-1-ynylbenzene
CID 135044273
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene
CID 159391346
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene
CID 101479157
2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 55060710
1-phenyldec-1-yn-4-ol
CID 15174596
butyl 3-phenylprop-2-ynoate
CID 11769566
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128
2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol
CID 141425088

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol?
The IUPAC name of (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol (CID 10659521) is (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol.
What is the SMILES notation for (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol?
The canonical SMILES for (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol is CCCC(O)/C(C#Cc1ccccc1)=C\C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol?
The InChIKey is TXLSISJBOOHDCR-QBFSEMIESA-N. The full InChI is InChI=1S/C15H15F3O/c1-2-6-14(19)13(11-15(16,17)18)10-9-12-7-4-3-5-8-12/h3-5,7-8,11,14,19H,2,6H2,1H3/b13-11-.
What are the key properties of (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol?
(Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol has a molecular weight of 268.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-3-(2-phenylethynyl)hept-2-en-4-ol is sourced from PubChem (CID 10659521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).