1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene

C17H17Cl2F — CID 79453063

IUPAC1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)(CCl)c1cccc(F)c1
InChIInChI=1S/C17H17Cl2F/c1-13-5-2-3-6-14(13)10-17(11-18,12-19)15-7-4-8-16(20)9-15/h2-9H,10-12H2,1H3
InChIKeyBIVLIGBVHMUMIB-UHFFFAOYSA-N
MW311.23 g/mol
LogP5.09
Rot. Bonds5

About 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene

1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene (PubChem CID 79453063) has the molecular formula C17H17Cl2F and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
PubChem CID79453063
Molecular FormulaC17H17Cl2F
Molecular Weight311.23 g/mol
Exact Mass310.07
IUPAC Name1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)(CCl)c1cccc(F)c1
InChIInChI=1S/C17H17Cl2F/c1-13-5-2-3-6-14(13)10-17(11-18,12-19)15-7-4-8-16(20)9-15/h2-9H,10-12H2,1H3
InChIKeyBIVLIGBVHMUMIB-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 55.09
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

2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
CID 79453237
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376120
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79447240
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2,4-difluorobenzene
CID 79448258
1,2-dichloro-4-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]benzene
CID 79444036
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene (CID 79453063) is 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene is Cc1ccccc1CC(CCl)(CCl)c1cccc(F)c1.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene?
The InChIKey is BIVLIGBVHMUMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F/c1-13-5-2-3-6-14(13)10-17(11-18,12-19)15-7-4-8-16(20)9-15/h2-9H,10-12H2,1H3.
What are the key properties of 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene?
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene has a molecular weight of 311.23 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene is sourced from PubChem (CID 79453063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).