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

C16H16BrClO — CID 63428597

IUPAC1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
SMILESCC(C)Oc1cccc(C(Cl)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrClO/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
InChIKeyKVOVRFGLCRYHPA-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.56
Rot. Bonds4

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

1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene (PubChem CID 63428597) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
PubChem CID63428597
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
SMILESCC(C)Oc1cccc(C(Cl)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrClO/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
InChIKeyKVOVRFGLCRYHPA-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.56
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-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63439428
3-bromo-5-[chloro-(3-propan-2-yloxyphenyl)methyl]-2-methylthiophene
CID 102835672
2-(4-bromophenyl)-N-methyl-1-(3-propan-2-yloxyphenyl)ethanamine
CID 63527212
1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948
2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879678
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
(2,4-dibromophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 107947698
1-chloro-2-[chloro-(3-propan-2-yloxyphenyl)methyl]-4,5-difluorobenzene
CID 107477257
3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
CID 103456619
2-chloro-2-(3-propan-2-yloxyphenyl)acetamide
CID 62226246
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430154

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene?
The IUPAC name of 1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene (CID 63428597) is 1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene?
The canonical SMILES for 1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene is CC(C)Oc1cccc(C(Cl)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene?
The InChIKey is KVOVRFGLCRYHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/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-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene?
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene has a molecular weight of 339.66 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene is sourced from PubChem (CID 63428597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).