(1-but-3-enoxy-2,2,2-trifluoroethyl)benzene

C12H13F3O — CID 3560123

IUPAC(1-but-3-enoxy-2,2,2-trifluoroethyl)benzene
SMILESC=CCCOC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O/c1-2-3-9-16-11(12(13,14)15)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2
InChIKeyPDAHLPZJDZYXNB-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.88
Rot. Bonds5

About (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene

(1-but-3-enoxy-2,2,2-trifluoroethyl)benzene (PubChem CID 3560123) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name(1-but-3-enoxy-2,2,2-trifluoroethyl)benzene
PubChem CID3560123
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name(1-but-3-enoxy-2,2,2-trifluoroethyl)benzene
SMILESC=CCCOC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O/c1-2-3-9-16-11(12(13,14)15)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2
InChIKeyPDAHLPZJDZYXNB-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-but-3-enoxy-1,2-diphenylethanol
CID 102243904
2-(2,2,2-trifluoro-1-phenylethoxy)acetic acid
CID 2833951
[(1R)-2,2,2-trifluoro-1-phenylethyl] hypoiodite
CID 90048095
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
1-but-3-enoxy-N-hydroxy-1-phenylpropan-2-imine oxide
CID 177483351
[(1S)-1-fluoropent-4-enyl]benzene
CID 69121356
(1R,3R)-2,2-difluoro-1-(4-fluorophenyl)-1-phenylmethoxyhex-5-en-3-ol
CID 15856347
N-(2,2,2-trifluoro-1-phenylethyl)prop-2-en-1-amine
CID 62046108
trimethyl-(2,2,2-trifluoro-1-phenylethoxy)silane
CID 11218868
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255

Frequently Asked Questions

What is the IUPAC name of (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene?
The IUPAC name of (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene (CID 3560123) is (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene?
The canonical SMILES for (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene is C=CCCOC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene?
The InChIKey is PDAHLPZJDZYXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-2-3-9-16-11(12(13,14)15)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2.
What are the key properties of (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene?
(1-but-3-enoxy-2,2,2-trifluoroethyl)benzene has a molecular weight of 230.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-enoxy-2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 3560123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).