1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene

C17H17Br2ClO — CID 102941081

IUPAC1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene
SMILESClc1ccc(C(CBr)(CBr)COCc2ccccc2)cc1
InChIInChI=1S/C17H17Br2ClO/c18-11-17(12-19,15-6-8-16(20)9-7-15)13-21-10-14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyKFAQFDZEMHZHQY-UHFFFAOYSA-N
MW432.58 g/mol
LogP5.58
Rot. Bonds7

About 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene

1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene (PubChem CID 102941081) has the molecular formula C17H17Br2ClO and a molecular weight of 432.58 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene
PubChem CID102941081
Molecular FormulaC17H17Br2ClO
Molecular Weight432.58 g/mol
Exact Mass429.93
IUPAC Name1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene
SMILESClc1ccc(C(CBr)(CBr)COCc2ccccc2)cc1
InChIInChI=1S/C17H17Br2ClO/c18-11-17(12-19,15-6-8-16(20)9-7-15)13-21-10-14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyKFAQFDZEMHZHQY-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.58
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-[(3-bromo-2,2-dimethylpropoxy)methyl]-4-chlorobenzene
CID 65124513
ethane;phenylmethoxymethylbenzene
CID 90943549
[1-phenylmethoxy-2-(phenylmethoxymethyl)pent-4-en-2-yl]benzene
CID 176894783
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
CID 66734377
CID 66734377
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960
3,3-dimethyl-4-phenylmethoxybutan-1-amine
CID 122238724
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene
CID 79455888
[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene
CID 139782867
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene (CID 102941081) is 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene is Clc1ccc(C(CBr)(CBr)COCc2ccccc2)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene?
The InChIKey is KFAQFDZEMHZHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClO/c18-11-17(12-19,15-6-8-16(20)9-7-15)13-21-10-14-4-2-1-3-5-14/h1-9H,10-13H2.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene?
1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene has a molecular weight of 432.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene is sourced from PubChem (CID 102941081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).