[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid

C8H12BF3O2 — CID 162618408

IUPAC[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid
SMILESCC/C=C\C(=C/CB(O)O)C(F)(F)F
InChIInChI=1S/C8H12BF3O2/c1-2-3-4-7(8(10,11)12)5-6-9(13)14/h3-5,13-14H,2,6H2,1H3/b4-3-,7-5+
InChIKeyNSHZSFNLPWJUNV-QVXLNCAUSA-N
MW207.99 g/mol
LogP1.91
Rot. Bonds4

About [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid

[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid (PubChem CID 162618408) has the molecular formula C8H12BF3O2 and a molecular weight of 207.99 g/mol. Its IUPAC name is [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid.

Molecular Properties

Compound Name[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid
PubChem CID162618408
Molecular FormulaC8H12BF3O2
Molecular Weight207.99 g/mol
Exact Mass208.09
IUPAC Name[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid
SMILESCC/C=C\C(=C/CB(O)O)C(F)(F)F
InChIInChI=1S/C8H12BF3O2/c1-2-3-4-7(8(10,11)12)5-6-9(13)14/h3-5,13-14H,2,6H2,1H3/b4-3-,7-5+
InChIKeyNSHZSFNLPWJUNV-QVXLNCAUSA-N
XLogP1.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.99
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E,7E)-3-methyl-5-(trifluoromethyl)deca-3,5,7-triene
CID 145113868
3-(trifluoromethyl)octa-2,4-diene
CID 123687323
(3Z)-N-[1-[(E)-1,1,1-trifluoropropan-2-ylideneamino]ethenyl]hexa-1,3-dien-2-amine
CID 143693367
(Z,3E)-3-ethylidene-2-methylhept-4-en-2-amine
CID 145473647
(2E,4Z)-3-(2-methylbutan-2-yl)-N-(trifluoromethyl)hepta-2,4-dien-1-imine
CID 162545582
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[(4E,6Z)-5-(trifluoromethyl)nona-4,6-dienyl]piperazine
CID 143239351
(2E,4Z)-1,3-difluorohepta-2,4-diene
CID 142242505
(2E,4E)-3-ethylhepta-2,4-diene
CID 19878662
(2E)-3-fluorohepta-2,4-diene
CID 143797404
(Z)-1,1,1-trifluoro-2-methylpent-2-ene
CID 58901116
(3E,5Z)-4-methylocta-3,5-diene
CID 171633334
(2Z,4E,6E)-4-(1,1,2-trifluoroethyl)nona-2,4,6-triene
CID 129041542

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid?
The IUPAC name of [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid (CID 162618408) is [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid.
What is the SMILES notation for [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid?
The canonical SMILES for [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid is CC/C=C\C(=C/CB(O)O)C(F)(F)F.
What is the InChIKey of [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid?
The InChIKey is NSHZSFNLPWJUNV-QVXLNCAUSA-N. The full InChI is InChI=1S/C8H12BF3O2/c1-2-3-4-7(8(10,11)12)5-6-9(13)14/h3-5,13-14H,2,6H2,1H3/b4-3-,7-5+.
What are the key properties of [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid?
[(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid has a molecular weight of 207.99 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-3-(trifluoromethyl)hepta-2,4-dienyl]boronic acid is sourced from PubChem (CID 162618408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).