1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene

C12H16BrClO — CID 79454859

IUPAC1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene
SMILESCCOCCC(CBr)c1ccccc1Cl
InChIInChI=1S/C12H16BrClO/c1-2-15-8-7-10(9-13)11-5-3-4-6-12(11)14/h3-6,10H,2,7-9H2,1H3
InChIKeyDCLOTGOUCWNDCZ-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.25
Rot. Bonds6

About 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene

1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene (PubChem CID 79454859) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene.

Molecular Properties

Compound Name1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene
PubChem CID79454859
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene
SMILESCCOCCC(CBr)c1ccccc1Cl
InChIInChI=1S/C12H16BrClO/c1-2-15-8-7-10(9-13)11-5-3-4-6-12(11)14/h3-6,10H,2,7-9H2,1H3
InChIKeyDCLOTGOUCWNDCZ-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.25
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'}

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Related Compounds

1-(2-chlorophenyl)-3-ethoxypropan-1-ol
CID 115601597
1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene
CID 79454322
2-(2-chlorophenyl)-4-(3-methylbutoxy)butan-1-amine
CID 79449337
2-(2-chlorophenyl)-5-ethoxy-N-propylpentan-1-amine
CID 79448818
1-chloro-2-(1-ethoxypropan-2-yl)benzene
CID 91386695
1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene
CID 79434942
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
1-chloro-2-[1-(2-ethoxyethoxy)-2-iodoethyl]benzene
CID 114772636
N-[2-(2-chlorophenyl)-4-propoxybutyl]cyclopropanamine
CID 106457197
2-(2-chlorophenyl)-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106457186
2-[3-bromo-2-(2-chlorophenyl)propyl]-5-ethylthiophene
CID 79454711
2-(2-chlorophenyl)-3-ethoxy-N-propan-2-ylpropan-1-amine
CID 103984866

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene?
The IUPAC name of 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene (CID 79454859) is 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene.
What is the SMILES notation for 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene?
The canonical SMILES for 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene is CCOCCC(CBr)c1ccccc1Cl.
What is the InChIKey of 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene?
The InChIKey is DCLOTGOUCWNDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-2-15-8-7-10(9-13)11-5-3-4-6-12(11)14/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene?
1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene has a molecular weight of 291.62 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene is sourced from PubChem (CID 79454859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).