1-(3-chloropentan-3-yl)-2-phenylbenzene

C17H19Cl — CID 142599799

IUPAC1-(3-chloropentan-3-yl)-2-phenylbenzene
SMILESCCC(Cl)(CC)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H19Cl/c1-3-17(18,4-2)16-13-9-8-12-15(16)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3
InChIKeyPIXGWQWJMXYFMU-UHFFFAOYSA-N
MW258.79 g/mol
LogP5.61
Rot. Bonds4

About 1-(3-chloropentan-3-yl)-2-phenylbenzene

1-(3-chloropentan-3-yl)-2-phenylbenzene (PubChem CID 142599799) has the molecular formula C17H19Cl and a molecular weight of 258.79 g/mol. Its IUPAC name is 1-(3-chloropentan-3-yl)-2-phenylbenzene.

Molecular Properties

Compound Name1-(3-chloropentan-3-yl)-2-phenylbenzene
PubChem CID142599799
Molecular FormulaC17H19Cl
Molecular Weight258.79 g/mol
Exact Mass258.12
IUPAC Name1-(3-chloropentan-3-yl)-2-phenylbenzene
SMILESCCC(Cl)(CC)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H19Cl/c1-3-17(18,4-2)16-13-9-8-12-15(16)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3
InChIKeyPIXGWQWJMXYFMU-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.79
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropentan-3-yl)-2-phenylbenzene?
The IUPAC name of 1-(3-chloropentan-3-yl)-2-phenylbenzene (CID 142599799) is 1-(3-chloropentan-3-yl)-2-phenylbenzene.
What is the SMILES notation for 1-(3-chloropentan-3-yl)-2-phenylbenzene?
The canonical SMILES for 1-(3-chloropentan-3-yl)-2-phenylbenzene is CCC(Cl)(CC)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-(3-chloropentan-3-yl)-2-phenylbenzene?
The InChIKey is PIXGWQWJMXYFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl/c1-3-17(18,4-2)16-13-9-8-12-15(16)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3.
What are the key properties of 1-(3-chloropentan-3-yl)-2-phenylbenzene?
1-(3-chloropentan-3-yl)-2-phenylbenzene has a molecular weight of 258.79 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropentan-3-yl)-2-phenylbenzene is sourced from PubChem (CID 142599799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).