2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene

C12H16Cl2O — CID 79837354

IUPAC2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene
SMILESCOc1ccc(C(C)(C)CCCl)c(Cl)c1
InChIInChI=1S/C12H16Cl2O/c1-12(2,6-7-13)10-5-4-9(15-3)8-11(10)14/h4-5,8H,6-7H2,1-3H3
InChIKeyPZBFKUCYCFOEPE-UHFFFAOYSA-N
MW247.16 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene

2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene (PubChem CID 79837354) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene.

Molecular Properties

Compound Name2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene
PubChem CID79837354
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene
SMILESCOc1ccc(C(C)(C)CCCl)c(Cl)c1
InChIInChI=1S/C12H16Cl2O/c1-12(2,6-7-13)10-5-4-9(15-3)8-11(10)14/h4-5,8H,6-7H2,1-3H3
InChIKeyPZBFKUCYCFOEPE-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 54.26
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-(1-chloro-2-methylpropan-2-yl)-2,4-dimethoxybenzene
CID 82081448
2-[[2-(2-chloro-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130668
2-(1-chloro-2-methylpropan-2-yl)-1,4-dimethoxybenzene
CID 82081447
2-chloro-4-methoxy-1-methylbenzene
CID 6951757
4-(2-chloro-4-methoxyphenyl)-2,2-dimethylbutan-1-amine
CID 65305189
2-(4-bromo-2-chlorophenyl)-1-(2-bromo-5-methoxyphenyl)propan-2-ol
CID 82776853
3-(2,4-dimethoxyphenyl)-N-ethyl-3-methylbutan-1-amine
CID 81023243
3-(2,5-dimethoxyphenyl)-N,3-dimethylbutan-1-amine
CID 79831012
3-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-amine
CID 116937731
2-fluoro-4-methoxy-1-(2-methylbutan-2-yl)benzene
CID 134360467
2-(2-chloro-4-methoxyphenyl)acetaldehyde
CID 55274760
2-chloro-4-methoxy-1-(2,2,2-trifluoroethyl)benzene
CID 116932163

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene?
The IUPAC name of 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene (CID 79837354) is 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene.
What is the SMILES notation for 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene?
The canonical SMILES for 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene is COc1ccc(C(C)(C)CCCl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene?
The InChIKey is PZBFKUCYCFOEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O/c1-12(2,6-7-13)10-5-4-9(15-3)8-11(10)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene?
2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene has a molecular weight of 247.16 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chloro-2-methylbutan-2-yl)-4-methoxybenzene is sourced from PubChem (CID 79837354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).