3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane

C12H13BrClFO — CID 112654905

IUPAC3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane
SMILESFc1cccc(CC2(CBr)CCOC2)c1Cl
InChIInChI=1S/C12H13BrClFO/c13-7-12(4-5-16-8-12)6-9-2-1-3-10(15)11(9)14/h1-3H,4-8H2
InChIKeyKUIMIJFOXYOQOD-UHFFFAOYSA-N
MW307.59 g/mol
LogP3.82
Rot. Bonds3

About 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane

3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane (PubChem CID 112654905) has the molecular formula C12H13BrClFO and a molecular weight of 307.59 g/mol. Its IUPAC name is 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane
PubChem CID112654905
Molecular FormulaC12H13BrClFO
Molecular Weight307.59 g/mol
Exact Mass305.98
IUPAC Name3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane
SMILESFc1cccc(CC2(CBr)CCOC2)c1Cl
InChIInChI=1S/C12H13BrClFO/c13-7-12(4-5-16-8-12)6-9-2-1-3-10(15)11(9)14/h1-3H,4-8H2
InChIKeyKUIMIJFOXYOQOD-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.59
LogP ≤ 53.82
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

3-(bromomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]oxolane
CID 102863787
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541
[1-[(2-chloro-3-fluorophenyl)methyl]cyclopropyl]methanamine
CID 112654232
[3-[(2,6-difluorophenyl)methyl]oxolan-3-yl]methanamine
CID 114933501
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
CID 105410937
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
3-benzyl-3-[(2-chloro-3-fluorophenyl)methyl]azetidine
CID 115984672
3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
CID 114861921
3-[(5-bromo-2-fluorophenyl)methyl]-3-(bromomethyl)oxane
CID 66040862
N-[[3-[(2-fluorophenyl)methyl]oxolan-3-yl]methyl]ethanamine
CID 55111300
1-(bromomethyl)-2-chloro-3-fluorobenzene
CID 44782644
1-[[1-(bromomethyl)cyclobutyl]methyl]-2,3-difluorobenzene
CID 66048663

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane?
The IUPAC name of 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane (CID 112654905) is 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane is Fc1cccc(CC2(CBr)CCOC2)c1Cl.
What is the InChIKey of 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane?
The InChIKey is KUIMIJFOXYOQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFO/c13-7-12(4-5-16-8-12)6-9-2-1-3-10(15)11(9)14/h1-3H,4-8H2.
What are the key properties of 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane?
3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane has a molecular weight of 307.59 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-[(2-chloro-3-fluorophenyl)methyl]oxolane is sourced from PubChem (CID 112654905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).