4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene

C9H15F3O — CID 123790817

IUPAC4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCCCCOCC=C(C)C(F)(F)F
InChIInChI=1S/C9H15F3O/c1-3-4-6-13-7-5-8(2)9(10,11)12/h5H,3-4,6-7H2,1-2H3
InChIKeyLHEKPXFJZGAZQK-UHFFFAOYSA-N
MW196.21 g/mol
LogP3.31
Rot. Bonds5

About 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene

4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene (PubChem CID 123790817) has the molecular formula C9H15F3O and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene.

Molecular Properties

Compound Name4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene
PubChem CID123790817
Molecular FormulaC9H15F3O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCCCCOCC=C(C)C(F)(F)F
InChIInChI=1S/C9H15F3O/c1-3-4-6-13-7-5-8(2)9(10,11)12/h5H,3-4,6-7H2,1-2H3
InChIKeyLHEKPXFJZGAZQK-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 53.31
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

1,1,1-trifluoro-2-methylhex-2-ene
CID 54402325
5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
(Z)-1,1,1-trifluoro-2-methylpent-2-ene
CID 58901116
(E)-1-(3-chloropropoxy)-3,4,4-trimethylpent-2-ene
CID 125476331
(E)-2-methyl-4-pentoxybut-2-enamide
CID 140533648
3-butoxy-1,1-difluoropropan-1-ol
CID 164768112
1-butoxybutane;propan-2-one
CID 18424800
2-(2-butoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 526892
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
1-but-2-enoxybutane
CID 543904
1-(3,7-dimethylocta-2,6-dienoxy)hexadecane
CID 72752481
methyl 4-heptoxy-2-methylbut-2-enoate
CID 77074766

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene?
The IUPAC name of 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene (CID 123790817) is 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene.
What is the SMILES notation for 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene?
The canonical SMILES for 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene is CCCCOCC=C(C)C(F)(F)F.
What is the InChIKey of 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene?
The InChIKey is LHEKPXFJZGAZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O/c1-3-4-6-13-7-5-8(2)9(10,11)12/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene?
4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene has a molecular weight of 196.21 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1,1,1-trifluoro-2-methylbut-2-ene is sourced from PubChem (CID 123790817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).