4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane

C9H14BrFO2 — CID 71338163

IUPAC4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CC=C(F)CBr)O1
InChIInChI=1S/C9H14BrFO2/c1-9(2)12-6-8(13-9)4-3-7(11)5-10/h3,8H,4-6H2,1-2H3
InChIKeyFOKCQADACDCFJI-UHFFFAOYSA-N
MW253.11 g/mol
LogP2.78
Rot. Bonds3

About 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane

4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 71338163) has the molecular formula C9H14BrFO2 and a molecular weight of 253.11 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID71338163
Molecular FormulaC9H14BrFO2
Molecular Weight253.11 g/mol
Exact Mass252.02
IUPAC Name4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CC=C(F)CBr)O1
InChIInChI=1S/C9H14BrFO2/c1-9(2)12-6-8(13-9)4-3-7(11)5-10/h3,8H,4-6H2,1-2H3
InChIKeyFOKCQADACDCFJI-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

(NE)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylidene]hydroxylamine
CID 15252891
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
4-(5-bromopentyl)-2,2-dimethyl-1,3-dioxolane
CID 13151642
(4R)-4-(8-bromooctyl)-2,2-dimethyl-1,3-dioxolane
CID 15540488
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 23541087
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]thiohydroxylamine
CID 59058282
(4R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyltellanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 132519104
(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine;hydrochloride
CID 21466688
CID 59269279
CID 59269279
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 11063132
(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane
CID 11807504

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane (CID 71338163) is 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(CC=C(F)CBr)O1.
What is the InChIKey of 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is FOKCQADACDCFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrFO2/c1-9(2)12-6-8(13-9)4-3-7(11)5-10/h3,8H,4-6H2,1-2H3.
What are the key properties of 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane?
4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 253.11 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 71338163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).