2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene

C13H16Br2O — CID 104662081

IUPAC2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)C2CC2)cc1Br
InChIInChI=1S/C13H16Br2O/c1-2-7-16-12-6-5-10(8-11(12)14)13(15)9-3-4-9/h5-6,8-9,13H,2-4,7H2,1H3
InChIKeyJFGYBXCBSICPOJ-UHFFFAOYSA-N
MW348.08 g/mol
LogP5.08
Rot. Bonds5

About 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene

2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene (PubChem CID 104662081) has the molecular formula C13H16Br2O and a molecular weight of 348.08 g/mol. Its IUPAC name is 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
PubChem CID104662081
Molecular FormulaC13H16Br2O
Molecular Weight348.08 g/mol
Exact Mass345.96
IUPAC Name2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)C2CC2)cc1Br
InChIInChI=1S/C13H16Br2O/c1-2-7-16-12-6-5-10(8-11(12)14)13(15)9-3-4-9/h5-6,8-9,13H,2-4,7H2,1H3
InChIKeyJFGYBXCBSICPOJ-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.08
LogP ≤ 55.08
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-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
CID 63440289
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
CID 104658095
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene
CID 106828645
[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 63435662
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-4-(1-bromononyl)-1-propoxybenzene
CID 104662164

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene?
The IUPAC name of 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene (CID 104662081) is 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene is CCCOc1ccc(C(Br)C2CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene?
The InChIKey is JFGYBXCBSICPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O/c1-2-7-16-12-6-5-10(8-11(12)14)13(15)9-3-4-9/h5-6,8-9,13H,2-4,7H2,1H3.
What are the key properties of 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene?
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene has a molecular weight of 348.08 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene is sourced from PubChem (CID 104662081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).