2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane

C14H16BrF3O — CID 103304271

IUPAC2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane
SMILESFc1cc(F)c(C(Br)CCC2CCCCO2)cc1F
InChIInChI=1S/C14H16BrF3O/c15-11(5-4-9-3-1-2-6-19-9)10-7-13(17)14(18)8-12(10)16/h7-9,11H,1-6H2
InChIKeyQUVLCXFHHJGZGO-UHFFFAOYSA-N
MW337.18 g/mol
LogP4.89
Rot. Bonds4

About 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane

2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane (PubChem CID 103304271) has the molecular formula C14H16BrF3O and a molecular weight of 337.18 g/mol. Its IUPAC name is 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane
PubChem CID103304271
Molecular FormulaC14H16BrF3O
Molecular Weight337.18 g/mol
Exact Mass336.03
IUPAC Name2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane
SMILESFc1cc(F)c(C(Br)CCC2CCCCO2)cc1F
InChIInChI=1S/C14H16BrF3O/c15-11(5-4-9-3-1-2-6-19-9)10-7-13(17)14(18)8-12(10)16/h7-9,11H,1-6H2
InChIKeyQUVLCXFHHJGZGO-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 54.89
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-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79731373
2-[3-bromo-3-(2,5-difluorophenyl)propyl]oxolane
CID 65158065
2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane
CID 103304168
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
1-(2,4-difluoro-5-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 79730679
1-(4-chloro-2-fluorophenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 105022709
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 103394442
3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
CID 104990469
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
2-[3-bromo-3-(4-bromo-5-chlorothiophen-2-yl)propyl]oxane
CID 102836770
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane?
The IUPAC name of 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane (CID 103304271) is 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane.
What is the SMILES notation for 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane?
The canonical SMILES for 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane is Fc1cc(F)c(C(Br)CCC2CCCCO2)cc1F.
What is the InChIKey of 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane?
The InChIKey is QUVLCXFHHJGZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O/c15-11(5-4-9-3-1-2-6-19-9)10-7-13(17)14(18)8-12(10)16/h7-9,11H,1-6H2.
What are the key properties of 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane?
2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane has a molecular weight of 337.18 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane is sourced from PubChem (CID 103304271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).