[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate

C21H15F3O2 — CID 172799175

IUPAC[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H15.C2HF3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h1-15H;(H,6,7)/q+1;/p-1
InChIKeyQPVDYYDINVQSSC-UHFFFAOYSA-M
MW356.34 g/mol
LogP4.12
Rot. Bonds2

About [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate

[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate (PubChem CID 172799175) has the molecular formula C21H15F3O2 and a molecular weight of 356.34 g/mol. Its IUPAC name is [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate
PubChem CID172799175
Molecular FormulaC21H15F3O2
Molecular Weight356.34 g/mol
Exact Mass356.10
IUPAC Name[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H15.C2HF3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h1-15H;(H,6,7)/q+1;/p-1
InChIKeyQPVDYYDINVQSSC-UHFFFAOYSA-M
XLogP4.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate?
The IUPAC name of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate (CID 172799175) is [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate.
What is the SMILES notation for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate?
The canonical SMILES for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate is C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.O=C([O-])C(F)(F)F.
What is the InChIKey of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate?
The InChIKey is QPVDYYDINVQSSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15.C2HF3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h1-15H;(H,6,7)/q+1;/p-1.
What are the key properties of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate?
[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate has a molecular weight of 356.34 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate is sourced from PubChem (CID 172799175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).