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

C13H16BrFO — CID 66049299

IUPAC4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane
SMILESFc1cccc(CC2(CBr)CCOCC2)c1
InChIInChI=1S/C13H16BrFO/c14-10-13(4-6-16-7-5-13)9-11-2-1-3-12(15)8-11/h1-3,8H,4-7,9-10H2
InChIKeyNELAJWGFPONADK-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.56
Rot. Bonds3

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

4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane (PubChem CID 66049299) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane
PubChem CID66049299
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane
SMILESFc1cccc(CC2(CBr)CCOCC2)c1
InChIInChI=1S/C13H16BrFO/c14-10-13(4-6-16-7-5-13)9-11-2-1-3-12(15)8-11/h1-3,8H,4-7,9-10H2
InChIKeyNELAJWGFPONADK-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.56
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

4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
1-fluoro-3-[(1-fluorocyclopropyl)methyl]benzene
CID 84717270
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
CID 105410937
4-(chloromethyl)-4-[(3-chlorophenyl)methyl]oxane
CID 66033526
1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone
CID 116604489
3-[[3-(bromomethyl)oxan-3-yl]methyl]phenol
CID 103744232
N-[[1-[(3-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 65194315
[3-[[(3-fluorophenyl)methyl-methylamino]methyl]oxolan-3-yl]methanol
CID 62271267
N-[[1-[(3-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-2-amine
CID 66026247
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
N-[[4-[(3-bromophenyl)methyl]oxan-4-yl]methyl]propan-2-amine
CID 62907138
4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
CID 65004281

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane (CID 66049299) is 4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane is Fc1cccc(CC2(CBr)CCOCC2)c1.
What is the InChIKey of 4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane?
The InChIKey is NELAJWGFPONADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c14-10-13(4-6-16-7-5-13)9-11-2-1-3-12(15)8-11/h1-3,8H,4-7,9-10H2.
What are the key properties of 4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane?
4-(bromomethyl)-4-[(3-fluorophenyl)methyl]oxane has a molecular weight of 287.17 g/mol, XLogP of 3.56, 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-fluorophenyl)methyl]oxane is sourced from PubChem (CID 66049299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).