1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene

C11H13Cl3O — CID 103985311

IUPAC1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene
SMILESCOCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C11H13Cl3O/c1-15-8-11(6-12,7-13)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3
InChIKeyHKTKXVCTIACTCW-UHFFFAOYSA-N
MW267.58 g/mol
LogP3.70
Rot. Bonds5

About 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene

1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene (PubChem CID 103985311) has the molecular formula C11H13Cl3O and a molecular weight of 267.58 g/mol. Its IUPAC name is 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene
PubChem CID103985311
Molecular FormulaC11H13Cl3O
Molecular Weight267.58 g/mol
Exact Mass266.00
IUPAC Name1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene
SMILESCOCC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C11H13Cl3O/c1-15-8-11(6-12,7-13)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3
InChIKeyHKTKXVCTIACTCW-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.58
LogP ≤ 53.70
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-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene
CID 103985303
1-chloro-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453577
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(cyclopropylmethoxy)propan-2-yl]benzene
CID 106931445
1-chloro-2-[1-chloro-2-(chloromethyl)-4-propan-2-yloxybutan-2-yl]benzene
CID 79452898
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
1-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]-2-chlorobenzene
CID 106734877
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]-4-methylbenzene
CID 106870780
1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
CID 79453920
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-fluorophenyl)propan-2-yl]benzene
CID 79453067
1-[3-bromo-2-(bromomethyl)-2-(2-chlorophenyl)propyl]-2-methoxybenzene
CID 79446634
2,4-dichloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]benzene
CID 79444471
1-(2-bromo-1,1-dimethoxyethyl)-2-chlorobenzene
CID 57343575

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene?
The IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene (CID 103985311) is 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene is COCC(CCl)(CCl)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene?
The InChIKey is HKTKXVCTIACTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3O/c1-15-8-11(6-12,7-13)9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3.
What are the key properties of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene?
1-chloro-2-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]benzene has a molecular weight of 267.58 g/mol, XLogP of 3.70, 5 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)-3-methoxypropan-2-yl]benzene is sourced from PubChem (CID 103985311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).