(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene

C11H11F3O — CID 11042146

IUPAC(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene
SMILESC=CC(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O/c1-3-10(15-2,11(12,13)14)9-7-5-4-6-8-9/h3-8H,1H2,2H3
InChIKeyBCKXLGAPHAKHFT-UHFFFAOYSA-N
MW216.20 g/mol
LogP3.28
Rot. Bonds3

About (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene

(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene (PubChem CID 11042146) has the molecular formula C11H11F3O and a molecular weight of 216.20 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene
PubChem CID11042146
Molecular FormulaC11H11F3O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene
SMILESC=CC(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O/c1-3-10(15-2,11(12,13)14)9-7-5-4-6-8-9/h3-8H,1H2,2H3
InChIKeyBCKXLGAPHAKHFT-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Styrene Oxide
CID 7276
Cumene Hydroperoxide
CID 6629
(S)-styrene oxide
CID 114946
Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Benzyl methyl ether
CID 10869
(+)-Styrene oxide
CID 114705
Benzyl octyl ether
CID 347508
Allyl benzyl ether
CID 84542
2-Methyl-2-phenyloxirane
CID 16398
Benzene, (1-ethoxyethyl)-
CID 18693
Methyl trityl ether
CID 136388

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene?
The IUPAC name of (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene (CID 11042146) is (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene.
What is the SMILES notation for (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene?
The canonical SMILES for (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene is C=CC(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene?
The InChIKey is BCKXLGAPHAKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O/c1-3-10(15-2,11(12,13)14)9-7-5-4-6-8-9/h3-8H,1H2,2H3.
What are the key properties of (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene?
(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene has a molecular weight of 216.20 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methoxybut-3-en-2-yl)benzene is sourced from PubChem (CID 11042146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).