1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene

C14H19Cl3O — CID 79452898

IUPAC1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene
SMILESCC(C)OCCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C14H19Cl3O/c1-11(2)18-8-7-14(9-15,10-16)12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3
InChIKeyRPMFCNKEWLHXBN-UHFFFAOYSA-N
MW309.66 g/mol
LogP4.87
Rot. Bonds7

About 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene

1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene (PubChem CID 79452898) has the molecular formula C14H19Cl3O and a molecular weight of 309.66 g/mol. Its IUPAC name is 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene
PubChem CID79452898
Molecular FormulaC14H19Cl3O
Molecular Weight309.66 g/mol
Exact Mass308.05
IUPAC Name1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene
SMILESCC(C)OCCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C14H19Cl3O/c1-11(2)18-8-7-14(9-15,10-16)12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3
InChIKeyRPMFCNKEWLHXBN-UHFFFAOYSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.66
LogP ≤ 54.87
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-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453577
1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene
CID 103985311
1-chloro-2-(2-propan-2-yloxyethyl)benzene
CID 91691644
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
CID 106734877
2-(2-bromophenyl)-2-(2-propan-2-yloxyethyl)propane-1,3-diol
CID 79448106
1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
CID 79453920
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
CID 112592559
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
2-ethyl-2-phenyl-4-propan-2-yloxybutan-1-ol
CID 66060643
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene
CID 106931445
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]-4-methylbenzene
CID 106870780
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-fluorophenyl)propan-2-yl]benzene
CID 79453067

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene?
The IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene (CID 79452898) is 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene is CC(C)OCCC(CCl)(CCl)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene?
The InChIKey is RPMFCNKEWLHXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3O/c1-11(2)18-8-7-14(9-15,10-16)12-5-3-4-6-13(12)17/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene?
1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene has a molecular weight of 309.66 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene is sourced from PubChem (CID 79452898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).