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

C17H17Cl3 — CID 79453918

IUPAC1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
SMILESCc1ccccc1CC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C17H17Cl3/c1-13-6-2-3-7-14(13)10-17(11-18,12-19)15-8-4-5-9-16(15)20/h2-9H,10-12H2,1H3
InChIKeyNBNFBNQTFAPAOK-UHFFFAOYSA-N
MW327.68 g/mol
LogP5.61
Rot. Bonds5

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

1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene (PubChem CID 79453918) has the molecular formula C17H17Cl3 and a molecular weight of 327.68 g/mol. Its IUPAC name is 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
PubChem CID79453918
Molecular FormulaC17H17Cl3
Molecular Weight327.68 g/mol
Exact Mass326.04
IUPAC Name1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
SMILESCc1ccccc1CC(CCl)(CCl)c1ccccc1Cl
InChIInChI=1S/C17H17Cl3/c1-13-6-2-3-7-14(13)10-17(11-18,12-19)15-8-4-5-9-16(15)20/h2-9H,10-12H2,1H3
InChIKeyNBNFBNQTFAPAOK-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.68
LogP ≤ 55.61
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-2-[1-chloro-2-(chloromethyl)-3-(2-fluorophenyl)propan-2-yl]benzene
CID 79453067
2-chloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]-4-methylbenzene
CID 106870780
2-(2-chlorophenyl)-1-(2-methylphenyl)propan-2-ol
CID 54919421
2,4-dichloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]benzene
CID 79444471
2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376120
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
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
2-(2-chlorophenyl)-2-[(2-chlorophenyl)methyl]propane-1,3-diol
CID 79447250
1-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]-2-chlorobenzene
CID 79456158
2-(2-chlorophenyl)-2-[(5-fluoro-2-methylphenyl)methyl]propane-1,3-diol
CID 105376102
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene?
The IUPAC name of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene (CID 79453918) is 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene is Cc1ccccc1CC(CCl)(CCl)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene?
The InChIKey is NBNFBNQTFAPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3/c1-13-6-2-3-7-14(13)10-17(11-18,12-19)15-8-4-5-9-16(15)20/h2-9H,10-12H2,1H3.
What are the key properties of 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene?
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene has a molecular weight of 327.68 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene is sourced from PubChem (CID 79453918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).