1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene

C16H23BrCl2 — CID 79453845

IUPAC1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
SMILESCCCCCCCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrCl2/c1-2-3-4-5-6-11-16(12-18,13-19)14-7-9-15(17)10-8-14/h7-10H,2-6,11-13H2,1H3
InChIKeyCLDNCLDWBFSUIW-UHFFFAOYSA-N
MW366.17 g/mol
LogP6.53
Rot. Bonds9

About 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene

1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene (PubChem CID 79453845) has the molecular formula C16H23BrCl2 and a molecular weight of 366.17 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
PubChem CID79453845
Molecular FormulaC16H23BrCl2
Molecular Weight366.17 g/mol
Exact Mass364.04
IUPAC Name1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
SMILESCCCCCCCC(CCl)(CCl)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrCl2/c1-2-3-4-5-6-11-16(12-18,13-19)14-7-9-15(17)10-8-14/h7-10H,2-6,11-13H2,1H3
InChIKeyCLDNCLDWBFSUIW-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.17
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
1-bromo-4-[1-chloro-2-(chloromethyl)-5-methylsulfonylpentan-2-yl]benzene
CID 79453506
3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 114271575
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
5-butylhexadecan-5-ylbenzene
CID 173084700
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
1-bromo-4-[1-chloro-2-(chloromethyl)-4-propan-2-ylsulfonylbutan-2-yl]benzene
CID 106734885

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene (CID 79453845) is 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene is CCCCCCCC(CCl)(CCl)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene?
The InChIKey is CLDNCLDWBFSUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrCl2/c1-2-3-4-5-6-11-16(12-18,13-19)14-7-9-15(17)10-8-14/h7-10H,2-6,11-13H2,1H3.
What are the key properties of 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene?
1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene has a molecular weight of 366.17 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene is sourced from PubChem (CID 79453845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).