1-chloro-4-(1-chloropentan-2-yl)benzene

C11H14Cl2 — CID 79019451

IUPAC1-chloro-4-(1-chloropentan-2-yl)benzene
SMILESCCCC(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C11H14Cl2/c1-2-3-10(8-12)9-4-6-11(13)7-5-9/h4-7,10H,2-3,8H2,1H3
InChIKeyBTKQSNGNQLIZRA-UHFFFAOYSA-N
MW217.14 g/mol
LogP4.46
Rot. Bonds4

About 1-chloro-4-(1-chloropentan-2-yl)benzene

1-chloro-4-(1-chloropentan-2-yl)benzene (PubChem CID 79019451) has the molecular formula C11H14Cl2 and a molecular weight of 217.14 g/mol. Its IUPAC name is 1-chloro-4-(1-chloropentan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-chloropentan-2-yl)benzene
PubChem CID79019451
Molecular FormulaC11H14Cl2
Molecular Weight217.14 g/mol
Exact Mass216.05
IUPAC Name1-chloro-4-(1-chloropentan-2-yl)benzene
SMILESCCCC(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C11H14Cl2/c1-2-3-10(8-12)9-4-6-11(13)7-5-9/h4-7,10H,2-3,8H2,1H3
InChIKeyBTKQSNGNQLIZRA-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(1-chloro-4-methylheptan-2-yl)benzene
CID 79434544
1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene
CID 106459667
1-chloro-4-(1,3-dichloropropan-2-yl)benzene
CID 79452794
1-chloropentan-2-ylbenzene
CID 524326
4-(4-chlorophenyl)heptan-1-amine
CID 83931131
1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene
CID 107893267
1-chloro-4-(1-chloro-5-methylsulfonylpentan-2-yl)benzene
CID 79435063
1-(4-chlorophenyl)butane-1-thiol
CID 57054877
1-(1-chlorohexan-2-yl)-4-methylbenzene
CID 79436846
5-(4-chlorophenyl)heptan-2-amine
CID 83931168
1-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033
1-(1-bromo-2-propylpentyl)-4-chlorobenzene
CID 82987632

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-chloropentan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1-chloropentan-2-yl)benzene (CID 79019451) is 1-chloro-4-(1-chloropentan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1-chloropentan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1-chloropentan-2-yl)benzene is CCCC(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-chloropentan-2-yl)benzene?
The InChIKey is BTKQSNGNQLIZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2/c1-2-3-10(8-12)9-4-6-11(13)7-5-9/h4-7,10H,2-3,8H2,1H3.
What are the key properties of 1-chloro-4-(1-chloropentan-2-yl)benzene?
1-chloro-4-(1-chloropentan-2-yl)benzene has a molecular weight of 217.14 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-chloropentan-2-yl)benzene is sourced from PubChem (CID 79019451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).