4-[3-bromo-2-(2-fluorophenyl)propyl]oxane

C14H18BrFO — CID 79455156

IUPAC4-[3-bromo-2-(2-fluorophenyl)propyl]oxane
SMILESFc1ccccc1C(CBr)CC1CCOCC1
InChIInChI=1S/C14H18BrFO/c15-10-12(9-11-5-7-17-8-6-11)13-3-1-2-4-14(13)16/h1-4,11-12H,5-10H2
InChIKeyQCENPUAQKSZQQE-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.12
Rot. Bonds4

About 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane

4-[3-bromo-2-(2-fluorophenyl)propyl]oxane (PubChem CID 79455156) has the molecular formula C14H18BrFO and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane.

Molecular Properties

Compound Name4-[3-bromo-2-(2-fluorophenyl)propyl]oxane
PubChem CID79455156
Molecular FormulaC14H18BrFO
Molecular Weight301.20 g/mol
Exact Mass300.05
IUPAC Name4-[3-bromo-2-(2-fluorophenyl)propyl]oxane
SMILESFc1ccccc1C(CBr)CC1CCOCC1
InChIInChI=1S/C14H18BrFO/c15-10-12(9-11-5-7-17-8-6-11)13-3-1-2-4-14(13)16/h1-4,11-12H,5-10H2
InChIKeyQCENPUAQKSZQQE-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.12
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

N-[2-(2-fluorophenyl)-3-(oxan-4-yl)propyl]-2-methylpropan-1-amine
CID 79434689
1-(2-fluorophenyl)-2-(oxan-4-yl)ethanamine;hydrochloride
CID 131675141
1-(1,3-dibromopropan-2-yl)-2-fluorobenzene
CID 79456002
2-[3-bromo-2-(2-fluorophenyl)propyl]-5-methyloxolane
CID 103142724
5-[3-bromo-2-(2-fluorophenyl)propyl]-2,2-dimethyloxolane
CID 116525249
4-[3-bromo-2-(4-bromophenyl)propyl]oxane
CID 79435273
3-cyclopentyl-2-(2-fluorophenyl)propan-1-ol
CID 79448648
1-(2-fluorophenyl)-2-(oxolan-3-yl)ethanol
CID 103986373
4-[1-(2-fluorophenyl)ethyl]oxane
CID 90399491
(2-fluorophenyl)-(oxan-4-yl)methanamine
CID 63934888
4-[3-bromo-2-(3-methylphenyl)propyl]oxane
CID 79423563
4-[1-(2-fluorophenyl)-2-methylpropyl]oxane
CID 90383596

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane?
The IUPAC name of 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane (CID 79455156) is 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane.
What is the SMILES notation for 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane?
The canonical SMILES for 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane is Fc1ccccc1C(CBr)CC1CCOCC1.
What is the InChIKey of 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane?
The InChIKey is QCENPUAQKSZQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO/c15-10-12(9-11-5-7-17-8-6-11)13-3-1-2-4-14(13)16/h1-4,11-12H,5-10H2.
What are the key properties of 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane?
4-[3-bromo-2-(2-fluorophenyl)propyl]oxane has a molecular weight of 301.20 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(2-fluorophenyl)propyl]oxane is sourced from PubChem (CID 79455156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).