2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane

C13H14BrCl2FO — CID 105399614

IUPAC2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
SMILESFc1cc(Br)c(Cl)cc1C(Cl)CCC1CCCO1
InChIInChI=1S/C13H14BrCl2FO/c14-10-7-13(17)9(6-12(10)16)11(15)4-3-8-2-1-5-18-8/h6-8,11H,1-5H2
InChIKeyPINXRYIXUGURAX-UHFFFAOYSA-N
MW356.06 g/mol
LogP5.48
Rot. Bonds4

About 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane

2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane (PubChem CID 105399614) has the molecular formula C13H14BrCl2FO and a molecular weight of 356.06 g/mol. Its IUPAC name is 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane.

Molecular Properties

Compound Name2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
PubChem CID105399614
Molecular FormulaC13H14BrCl2FO
Molecular Weight356.06 g/mol
Exact Mass353.96
IUPAC Name2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
SMILESFc1cc(Br)c(Cl)cc1C(Cl)CCC1CCCO1
InChIInChI=1S/C13H14BrCl2FO/c14-10-7-13(17)9(6-12(10)16)11(15)4-3-8-2-1-5-18-8/h6-8,11H,1-5H2
InChIKeyPINXRYIXUGURAX-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.06
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
CID 63951587
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
1-(4-chloro-2-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65167483
2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
CID 80534126
6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 63951582
1-(4-chloro-2-fluorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65164610
2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane
CID 103304271
1-(2-chloro-5-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 105397716
1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine
CID 65156453
1-(5-bromo-2-chlorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 115809368

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane?
The IUPAC name of 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane (CID 105399614) is 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane.
What is the SMILES notation for 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane?
The canonical SMILES for 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane is Fc1cc(Br)c(Cl)cc1C(Cl)CCC1CCCO1.
What is the InChIKey of 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane?
The InChIKey is PINXRYIXUGURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2FO/c14-10-7-13(17)9(6-12(10)16)11(15)4-3-8-2-1-5-18-8/h6-8,11H,1-5H2.
What are the key properties of 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane?
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane has a molecular weight of 356.06 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane is sourced from PubChem (CID 105399614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).