4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane

C13H15BrClFO — CID 103042052

IUPAC4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
SMILESFc1ccc(CC2(CBr)CCOCC2)cc1Cl
InChIInChI=1S/C13H15BrClFO/c14-9-13(3-5-17-6-4-13)8-10-1-2-12(16)11(15)7-10/h1-2,7H,3-6,8-9H2
InChIKeyZKCHFPDIZQFKAY-UHFFFAOYSA-N
MW321.62 g/mol
LogP4.21
Rot. Bonds3

About 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane

4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane (PubChem CID 103042052) has the molecular formula C13H15BrClFO and a molecular weight of 321.62 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
PubChem CID103042052
Molecular FormulaC13H15BrClFO
Molecular Weight321.62 g/mol
Exact Mass320.00
IUPAC Name4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
SMILESFc1ccc(CC2(CBr)CCOCC2)cc1Cl
InChIInChI=1S/C13H15BrClFO/c14-9-13(3-5-17-6-4-13)8-10-1-2-12(16)11(15)7-10/h1-2,7H,3-6,8-9H2
InChIKeyZKCHFPDIZQFKAY-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.62
LogP ≤ 54.21
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-[(3-chloro-4-fluorophenyl)methyl]oxetan-3-yl]methanol
CID 116930381
4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
CID 107893120
4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane
CID 66049299
4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 103039274
[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine
CID 107897457
2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
CID 103042016
[4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxan-4-yl]methanol
CID 86814252
4-(chloromethyl)-4-[(3,4-dichlorophenyl)methyl]oxane
CID 66035545
N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 107897466
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
3-[(3-chloro-4-fluorophenyl)methyl]-3-(chloromethyl)bicyclo[3.1.0]hexane
CID 103042099
3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
CID 103039030

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane (CID 103042052) is 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane is Fc1ccc(CC2(CBr)CCOCC2)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane?
The InChIKey is ZKCHFPDIZQFKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO/c14-9-13(3-5-17-6-4-13)8-10-1-2-12(16)11(15)7-10/h1-2,7H,3-6,8-9H2.
What are the key properties of 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane?
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane has a molecular weight of 321.62 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane is sourced from PubChem (CID 103042052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).