4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene

C12H16Cl2O — CID 107896133

IUPAC4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1ccc(Cl)cc1CCl
InChIInChI=1S/C12H16Cl2O/c1-3-4-9(2)15-12-6-5-11(14)7-10(12)8-13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKTXWJIVLNZWSRO-UHFFFAOYSA-N
MW247.16 g/mol
LogP4.65
Rot. Bonds5

About 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene

4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene (PubChem CID 107896133) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
PubChem CID107896133
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1ccc(Cl)cc1CCl
InChIInChI=1S/C12H16Cl2O/c1-3-4-9(2)15-12-6-5-11(14)7-10(12)8-13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKTXWJIVLNZWSRO-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 54.65
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

(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol
CID 107892259
5-chloro-2-pentan-2-yloxybenzenesulfonyl chloride
CID 107889750
5-chloro-N'-hydroxy-2-pentan-2-yloxybenzenecarboximidamide
CID 102982026
1-(2-butan-2-yloxy-5-chlorophenyl)propan-2-amine
CID 60907849
1-(bromomethyl)-2-pentan-2-yloxybenzene
CID 107896126
4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 63534668
[5-chloro-2-(4-methylpentan-2-yloxy)phenyl]methanamine
CID 62494700
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188
(3-chloro-4-pentan-2-yloxyphenyl)methanol
CID 107892219
4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene
CID 19781558
4-(2,4-dichlorophenoxy)pentan-1-amine
CID 62461001
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene (CID 107896133) is 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene is CCCC(C)Oc1ccc(Cl)cc1CCl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene?
The InChIKey is KTXWJIVLNZWSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O/c1-3-4-9(2)15-12-6-5-11(14)7-10(12)8-13/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene?
4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene has a molecular weight of 247.16 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene is sourced from PubChem (CID 107896133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).