1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol

C21H17F3O2 — CID 162396962

IUPAC1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol
SMILESOC(CO/C=C/c1ccccc1)(c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C21H17F3O2/c22-21(23,24)20(25,15-26-13-12-16-6-2-1-3-7-16)19-11-10-17-8-4-5-9-18(17)14-19/h1-14,25H,15H2/b13-12+
InChIKeyZPGXLAMFCKLVQN-OUKQBFOZSA-N
MW358.36 g/mol
LogP5.28
Rot. Bonds5

About 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol

1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol (PubChem CID 162396962) has the molecular formula C21H17F3O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol
PubChem CID162396962
Molecular FormulaC21H17F3O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Name1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol
SMILESOC(CO/C=C/c1ccccc1)(c1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C21H17F3O2/c22-21(23,24)20(25,15-26-13-12-16-6-2-1-3-7-16)19-11-10-17-8-4-5-9-18(17)14-19/h1-14,25H,15H2/b13-12+
InChIKeyZPGXLAMFCKLVQN-OUKQBFOZSA-N
XLogP5.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.36
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Benzo(a)pyrene-7,8-dihydrodiol
CID 25892
rel-(3R,4R)-3,4-Dihydro-7,12-dimethylbenz(a)anthracene-3,4-diol
CID 156317
Phenanthren-4-methanol
CID 89868
1,2-Dihydro-1,2-dihydroxy-5-methylchrysene
CID 49838
Benzo(a)pyrene-cis-7,8-dihydrodiol
CID 9543349
9-Hydroxymethyl-10-methylanthracene
CID 114974
1,2-Dihydroxy-1,2-dihydrophenanthrene
CID 147284
Benzo(a)pyrene-9,10-dihydrodiol
CID 32736
2-Anthracenemethanol
CID 1201478
(-)-trans-7,8-Dihydroxy-7,8-dihydrobenzo[a]pyrene
CID 104889
3,4-Dihydro-7,12-dimethylbenz(a)anthracene-3,4-diol
CID 108027
2,2,2-Trifluoro-1-(9-anthryl)ethanol
CID 103802

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol (CID 162396962) is 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol is OC(CO/C=C/c1ccccc1)(c1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol?
The InChIKey is ZPGXLAMFCKLVQN-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H17F3O2/c22-21(23,24)20(25,15-26-13-12-16-6-2-1-3-7-16)19-11-10-17-8-4-5-9-18(17)14-19/h1-14,25H,15H2/b13-12+.
What are the key properties of 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol?
1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol has a molecular weight of 358.36 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-naphthalen-2-yl-3-[(E)-2-phenylethenoxy]propan-2-ol is sourced from PubChem (CID 162396962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).