4,4,4-trifluorobut-2-enylbenzene

C10H9F3 — CID 12591112

IUPAC4,4,4-trifluorobut-2-enylbenzene
SMILESFC(F)(F)C=CCc1ccccc1
InChIInChI=1S/C10H9F3/c11-10(12,13)8-4-7-9-5-2-1-3-6-9/h1-6,8H,7H2
InChIKeyLWJYSDNRZIRAMP-UHFFFAOYSA-N
MW186.18 g/mol
LogP3.35
Rot. Bonds2

About 4,4,4-trifluorobut-2-enylbenzene

4,4,4-trifluorobut-2-enylbenzene (PubChem CID 12591112) has the molecular formula C10H9F3 and a molecular weight of 186.18 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-enylbenzene.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-enylbenzene
PubChem CID12591112
Molecular FormulaC10H9F3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name4,4,4-trifluorobut-2-enylbenzene
SMILESFC(F)(F)C=CCc1ccccc1
InChIInChI=1S/C10H9F3/c11-10(12,13)8-4-7-9-5-2-1-3-6-9/h1-6,8H,7H2
InChIKeyLWJYSDNRZIRAMP-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,2-difluoro-5-phenylpent-3-en-1-ol
CID 177415471
CID 173481561
CID 173481561
6-phenylhexa-2,4-dienylbenzene;titanium
CID 161467723
3-phenylprop-1-enylbenzene;tetrahydrofluoride
CID 174822249
but-2-enylbenzene;prop-1-ene
CID 159250462
prop-2-enylbenzene
CID 159998516
4-phenylbut-2-ene-1-thiol
CID 54126363
carbanide;6-phenylhexa-2,4-dienylbenzene;silane;titanium(2+)
CID 173208197
prop-2-enylbenzene;dihydrochloride
CID 174768742
phosphane;prop-2-enylbenzene
CID 87328808
CID 173215164
CID 173215164
4-(4-phenylbut-2-enyl)phenol
CID 66608492

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-enylbenzene?
The IUPAC name of 4,4,4-trifluorobut-2-enylbenzene (CID 12591112) is 4,4,4-trifluorobut-2-enylbenzene.
What is the SMILES notation for 4,4,4-trifluorobut-2-enylbenzene?
The canonical SMILES for 4,4,4-trifluorobut-2-enylbenzene is FC(F)(F)C=CCc1ccccc1.
What is the InChIKey of 4,4,4-trifluorobut-2-enylbenzene?
The InChIKey is LWJYSDNRZIRAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3/c11-10(12,13)8-4-7-9-5-2-1-3-6-9/h1-6,8H,7H2.
What are the key properties of 4,4,4-trifluorobut-2-enylbenzene?
4,4,4-trifluorobut-2-enylbenzene has a molecular weight of 186.18 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-enylbenzene is sourced from PubChem (CID 12591112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).