(E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc

C16H22F3OZn- — CID 11291097

IUPAC(E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc
SMILESCC(C)(C)/C=C/[C@H](O)c1ccc(C(F)(F)F)cc1.[CH2-]C.[Zn]
InChIInChI=1S/C14H17F3O.C2H5.Zn/c1-13(2,3)9-8-12(18)10-4-6-11(7-5-10)14(15,16)17;1-2;/h4-9,12,18H,1-3H3;1H2,2H3;/q;-1;/b9-8+;;/t12-;;/m0../s1
InChIKeyGFEQEVCIGXCWDF-ZCJJQMOWSA-N
MW352.74 g/mol
LogP5.18
Rot. Bonds2

About (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc

(E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc (PubChem CID 11291097) has the molecular formula C16H22F3OZn- and a molecular weight of 352.74 g/mol. Its IUPAC name is (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc.

Molecular Properties

Compound Name(E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc
PubChem CID11291097
Molecular FormulaC16H22F3OZn-
Molecular Weight352.74 g/mol
Exact Mass351.09
IUPAC Name(E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc
SMILESCC(C)(C)/C=C/[C@H](O)c1ccc(C(F)(F)F)cc1.[CH2-]C.[Zn]
InChIInChI=1S/C14H17F3O.C2H5.Zn/c1-13(2,3)9-8-12(18)10-4-6-11(7-5-10)14(15,16)17;1-2;/h4-9,12,18H,1-3H3;1H2,2H3;/q;-1;/b9-8+;;/t12-;;/m0../s1
InChIKeyGFEQEVCIGXCWDF-ZCJJQMOWSA-N
XLogP5.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.74
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,1S)-4,4-dimethyl-1-(4-methylphenyl)pent-2-en-1-ol;ethane;zinc
CID 11289501
2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 162536699
1-[(E)-3,3-dimethylbut-1-enyl]-4-(trifluoromethyl)benzene
CID 22975197
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
CID 132560145
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethanol
CID 79016422
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286
(E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol
CID 122212966
(2R,3R)-1,1,4,4-tetrakis[4-(trifluoromethyl)phenyl]butane-1,2,3,4-tetrol
CID 162540226

Frequently Asked Questions

What is the IUPAC name of (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc?
The IUPAC name of (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc (CID 11291097) is (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc.
What is the SMILES notation for (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc?
The canonical SMILES for (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc is CC(C)(C)/C=C/[C@H](O)c1ccc(C(F)(F)F)cc1.[CH2-]C.[Zn].
What is the InChIKey of (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc?
The InChIKey is GFEQEVCIGXCWDF-ZCJJQMOWSA-N. The full InChI is InChI=1S/C14H17F3O.C2H5.Zn/c1-13(2,3)9-8-12(18)10-4-6-11(7-5-10)14(15,16)17;1-2;/h4-9,12,18H,1-3H3;1H2,2H3;/q;-1;/b9-8+;;/t12-;;/m0../s1.
What are the key properties of (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc?
(E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc has a molecular weight of 352.74 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc is sourced from PubChem (CID 11291097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).