1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene

C15H17Br2FO — CID 171078952

IUPAC1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene
SMILESC#CC(C)(C)COCCC(Br)c1cccc(Br)c1F
InChIInChI=1S/C15H17Br2FO/c1-4-15(2,3)10-19-9-8-12(16)11-6-5-7-13(17)14(11)18/h1,5-7,12H,8-10H2,2-3H3
InChIKeySVCDWKIQFJDXHA-UHFFFAOYSA-N
MW392.11 g/mol
LogP5.09
Rot. Bonds6

About 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene

1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene (PubChem CID 171078952) has the molecular formula C15H17Br2FO and a molecular weight of 392.11 g/mol. Its IUPAC name is 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene
PubChem CID171078952
Molecular FormulaC15H17Br2FO
Molecular Weight392.11 g/mol
Exact Mass389.96
IUPAC Name1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene
SMILESC#CC(C)(C)COCCC(Br)c1cccc(Br)c1F
InChIInChI=1S/C15H17Br2FO/c1-4-15(2,3)10-19-9-8-12(16)11-6-5-7-13(17)14(11)18/h1,5-7,12H,8-10H2,2-3H3
InChIKeySVCDWKIQFJDXHA-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.11
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene
CID 141129740
[1-(3-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propyl]hydrazine
CID 106649704
1-(3-bromo-2-fluorophenyl)-N-ethyl-3-(2-methoxyethoxy)propan-1-amine
CID 106646214
1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 106648074
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372
1-(3-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 106647656
1-(3-bromo-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-1-amine
CID 114020071
1-(3-bromo-2-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 106645629
1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 106645237
1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methyl-N-propylpropan-1-amine
CID 106645853
1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methylbutan-1-amine
CID 106646137
1-(3-bromo-2-fluorophenyl)butan-1-amine
CID 103692974

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene (CID 171078952) is 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene is C#CC(C)(C)COCCC(Br)c1cccc(Br)c1F.
What is the InChIKey of 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene?
The InChIKey is SVCDWKIQFJDXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2FO/c1-4-15(2,3)10-19-9-8-12(16)11-6-5-7-13(17)14(11)18/h1,5-7,12H,8-10H2,2-3H3.
What are the key properties of 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene?
1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene has a molecular weight of 392.11 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene is sourced from PubChem (CID 171078952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).