1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene

C14H20BrClO — CID 112592474

IUPAC1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene
SMILESCC(C)(C)OCCC(CCl)c1cccc(Br)c1
InChIInChI=1S/C14H20BrClO/c1-14(2,3)17-8-7-12(10-16)11-5-4-6-13(15)9-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyFLJBNEGFGCKANB-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.98
Rot. Bonds5

About 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene

1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene (PubChem CID 112592474) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene
PubChem CID112592474
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene
SMILESCC(C)(C)OCCC(CCl)c1cccc(Br)c1
InChIInChI=1S/C14H20BrClO/c1-14(2,3)17-8-7-12(10-16)11-5-4-6-13(15)9-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyFLJBNEGFGCKANB-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.98
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-(3-bromophenyl)-3-chloropropyl]-trimethylsilane
CID 106324242
1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
CID 79433004
2-(3-fluorophenyl)-4-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 112592372
2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine
CID 106457162
1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene
CID 107893281
2-(3-bromophenyl)-5-ethoxypentan-1-amine
CID 79442547
1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79430597
4-bromo-1-[2-(3-bromophenyl)-3-chloropropyl]-2-fluorobenzene
CID 79433512
1-bromo-3-[1-bromo-4-(4-bromophenoxy)butan-2-yl]benzene
CID 79430050
2-(3-bromophenyl)-5-methoxypentan-1-amine
CID 79442544
4-bromo-2-[2-(3-bromophenyl)-3-chloropropyl]-1-fluorobenzene
CID 79431234
N-[2-(3-bromophenyl)-3-trimethylsilylpropyl]-2-methylpropan-2-amine
CID 106323819

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene?
The IUPAC name of 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene (CID 112592474) is 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene is CC(C)(C)OCCC(CCl)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene?
The InChIKey is FLJBNEGFGCKANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-14(2,3)17-8-7-12(10-16)11-5-4-6-13(15)9-11/h4-6,9,12H,7-8,10H2,1-3H3.
What are the key properties of 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene?
1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene has a molecular weight of 319.67 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene is sourced from PubChem (CID 112592474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).