1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene

C16H16BrClO — CID 63436948

IUPAC1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
SMILESCC(C)Oc1cccc(C(Br)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16BrClO/c1-11(2)19-15-5-3-4-13(10-15)16(17)12-6-8-14(18)9-7-12/h3-11,16H,1-2H3
InChIKeyNVGGYOGXPKPEJN-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.61
Rot. Bonds4

About 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene

1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene (PubChem CID 63436948) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
PubChem CID63436948
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
SMILESCC(C)Oc1cccc(C(Br)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16BrClO/c1-11(2)19-15-5-3-4-13(10-15)16(17)12-6-8-14(18)9-7-12/h3-11,16H,1-2H3
InChIKeyNVGGYOGXPKPEJN-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
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
1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
CID 63437203
(4-chlorophenyl)-(3-propan-2-yloxyphenyl)methanamine
CID 62920659
1-[bromo-(3-methylphenyl)methyl]-4-propan-2-yloxybenzene
CID 63441349
1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304174
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
1-bromo-4-[chloro-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63428597
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
1-[(R)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642290
1-[(S)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642289

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene?
The IUPAC name of 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene (CID 63436948) is 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene.
What is the SMILES notation for 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene?
The canonical SMILES for 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene is CC(C)Oc1cccc(C(Br)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene?
The InChIKey is NVGGYOGXPKPEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11(2)19-15-5-3-4-13(10-15)16(17)12-6-8-14(18)9-7-12/h3-11,16H,1-2H3.
What are the key properties of 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene?
1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene has a molecular weight of 339.66 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene is sourced from PubChem (CID 63436948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).