2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane

C12H13Br2FO — CID 81326767

IUPAC2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane
SMILESCC1CCC(C(Br)c2ccc(F)c(Br)c2)O1
InChIInChI=1S/C12H13Br2FO/c1-7-2-5-11(16-7)12(14)8-3-4-10(15)9(13)6-8/h3-4,6-7,11-12H,2,5H2,1H3
InChIKeyBCTADSWIQZDSPH-UHFFFAOYSA-N
MW352.04 g/mol
LogP4.59
Rot. Bonds2

About 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane

2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane (PubChem CID 81326767) has the molecular formula C12H13Br2FO and a molecular weight of 352.04 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane
PubChem CID81326767
Molecular FormulaC12H13Br2FO
Molecular Weight352.04 g/mol
Exact Mass349.93
IUPAC Name2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane
SMILESCC1CCC(C(Br)c2ccc(F)c(Br)c2)O1
InChIInChI=1S/C12H13Br2FO/c1-7-2-5-11(16-7)12(14)8-3-4-10(15)9(13)6-8/h3-4,6-7,11-12H,2,5H2,1H3
InChIKeyBCTADSWIQZDSPH-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.04
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
CID 81327276
2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane
CID 81326671
2-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-5-methyloxolane
CID 81327783
2-[1-(3,4-difluorophenyl)ethyl]-5-methyloxolane
CID 145143575
[2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]hydrazine
CID 105290501
2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
CID 81327614
1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 81331183
(3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 81330381
2-(5-bromo-2-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine
CID 115839233
2-(3-bromo-2,6-difluorophenyl)-1-(5-methyloxolan-2-yl)ethanol
CID 106265571
(3-bromo-4-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826764
2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane
CID 81327191

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane?
The IUPAC name of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane (CID 81326767) is 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane is CC1CCC(C(Br)c2ccc(F)c(Br)c2)O1.
What is the InChIKey of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane?
The InChIKey is BCTADSWIQZDSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2FO/c1-7-2-5-11(16-7)12(14)8-3-4-10(15)9(13)6-8/h3-4,6-7,11-12H,2,5H2,1H3.
What are the key properties of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane?
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane has a molecular weight of 352.04 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane is sourced from PubChem (CID 81326767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).