2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene

C17H16Cl2F2 — CID 105376123

IUPAC2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CCl)(CCl)c1cccc(F)c1
InChIInChI=1S/C17H16Cl2F2/c1-12-5-6-16(21)7-13(12)9-17(10-18,11-19)14-3-2-4-15(20)8-14/h2-8H,9-11H2,1H3
InChIKeySUVSDCZIOFGVIM-UHFFFAOYSA-N
MW329.22 g/mol
LogP5.23
Rot. Bonds5

About 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene

2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene (PubChem CID 105376123) has the molecular formula C17H16Cl2F2 and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
PubChem CID105376123
Molecular FormulaC17H16Cl2F2
Molecular Weight329.22 g/mol
Exact Mass328.06
IUPAC Name2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CCl)(CCl)c1cccc(F)c1
InChIInChI=1S/C17H16Cl2F2/c1-12-5-6-16(21)7-13(12)9-17(10-18,11-19)14-3-2-4-15(20)8-14/h2-8H,9-11H2,1H3
InChIKeySUVSDCZIOFGVIM-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.22
LogP ≤ 55.23
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-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063
2-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376120
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
1-(2-benzyl-1,3-dichloropropan-2-yl)-3-fluorobenzene
CID 79453237
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79447240
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
1-[2-(3-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2,4-difluorobenzene
CID 79444930
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
2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene
CID 105376114

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene (CID 105376123) is 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1CC(CCl)(CCl)c1cccc(F)c1.
What is the InChIKey of 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene?
The InChIKey is SUVSDCZIOFGVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F2/c1-12-5-6-16(21)7-13(12)9-17(10-18,11-19)14-3-2-4-15(20)8-14/h2-8H,9-11H2,1H3.
What are the key properties of 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene?
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene has a molecular weight of 329.22 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105376123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).