1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene

C16H16Br2O — CID 63439428

IUPAC1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
SMILESCC(C)Oc1cccc(C(Br)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H16Br2O/c1-11(2)19-15-5-3-4-13(10-15)16(18)12-6-8-14(17)9-7-12/h3-11,16H,1-2H3
InChIKeyHSHKSBJTLAFIFT-UHFFFAOYSA-N
MW384.11 g/mol
LogP5.72
Rot. Bonds4

About 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene

1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene (PubChem CID 63439428) has the molecular formula C16H16Br2O and a molecular weight of 384.11 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
PubChem CID63439428
Molecular FormulaC16H16Br2O
Molecular Weight384.11 g/mol
Exact Mass381.96
IUPAC Name1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
SMILESCC(C)Oc1cccc(C(Br)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H16Br2O/c1-11(2)19-15-5-3-4-13(10-15)16(18)12-6-8-14(17)9-7-12/h3-11,16H,1-2H3
InChIKeyHSHKSBJTLAFIFT-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.11
LogP ≤ 55.72
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

1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
CID 63441349
2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene
CID 80534567
(2,4-dibromophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 107947698
1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304174
2-(4-bromophenyl)-N-methyl-1-(3-propan-2-yloxyphenyl)ethanamine
CID 63527212
(4-bromo-2-methoxyphenyl)-(3-propan-2-yloxyphenyl)methanol
CID 115824010
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
CID 103456619
1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 63441116
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene?
The IUPAC name of 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene (CID 63439428) is 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene?
The canonical SMILES for 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene is CC(C)Oc1cccc(C(Br)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene?
The InChIKey is HSHKSBJTLAFIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O/c1-11(2)19-15-5-3-4-13(10-15)16(18)12-6-8-14(17)9-7-12/h3-11,16H,1-2H3.
What are the key properties of 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene?
1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene has a molecular weight of 384.11 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene is sourced from PubChem (CID 63439428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).