2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene

C12H16BrClO — CID 83933223

IUPAC2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene
SMILESCCOc1ccc(Cl)cc1C(C)CCBr
InChIInChI=1S/C12H16BrClO/c1-3-15-12-5-4-10(14)8-11(12)9(2)6-7-13/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyZGPCYEGLEJXLNY-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.63
Rot. Bonds5

About 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene

2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene (PubChem CID 83933223) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene.

Molecular Properties

Compound Name2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene
PubChem CID83933223
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene
SMILESCCOc1ccc(Cl)cc1C(C)CCBr
InChIInChI=1S/C12H16BrClO/c1-3-15-12-5-4-10(14)8-11(12)9(2)6-7-13/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyZGPCYEGLEJXLNY-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.63
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

2-(4-bromobutan-2-yl)-4-chloro-1-methoxybenzene
CID 82093766
3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
CID 112718719
4-chloro-1-ethoxy-2-[(Z)-hept-4-en-2-yl]benzene
CID 83933310
4-(5-chloro-2-ethoxyphenyl)pentane-1,2-diol
CID 83933329
2-(1-bromopropan-2-yl)-4-chloro-1-methoxybenzene
CID 82091358
2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
CID 83933609
2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
CID 83942775
4-(5-chloro-2-ethoxyphenyl)hexan-1-amine
CID 83933222
3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine
CID 81019509
1-[5-chloro-2-(ethoxymethoxy)phenyl]ethanamine
CID 65369844
4-(2,5-diethoxyphenyl)pentan-1-amine
CID 83942835
5-chloro-2-ethoxybenzenethiol
CID 91656523

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene?
The IUPAC name of 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene (CID 83933223) is 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene.
What is the SMILES notation for 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene?
The canonical SMILES for 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene is CCOc1ccc(Cl)cc1C(C)CCBr.
What is the InChIKey of 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene?
The InChIKey is ZGPCYEGLEJXLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-3-15-12-5-4-10(14)8-11(12)9(2)6-7-13/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene?
2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene has a molecular weight of 291.62 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene is sourced from PubChem (CID 83933223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).