1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene

C11H12Cl3F — CID 102863972

IUPAC1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
SMILESCC(CCl)(CCl)Cc1cccc(Cl)c1F
InChIInChI=1S/C11H12Cl3F/c1-11(6-12,7-13)5-8-3-2-4-9(14)10(8)15/h2-4H,5-7H2,1H3
InChIKeyBZKSTBHNQBCJMC-UHFFFAOYSA-N
MW269.57 g/mol
LogP4.51
Rot. Bonds4

About 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene

1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene (PubChem CID 102863972) has the molecular formula C11H12Cl3F and a molecular weight of 269.57 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
PubChem CID102863972
Molecular FormulaC11H12Cl3F
Molecular Weight269.57 g/mol
Exact Mass268.00
IUPAC Name1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
SMILESCC(CCl)(CCl)Cc1cccc(Cl)c1F
InChIInChI=1S/C11H12Cl3F/c1-11(6-12,7-13)5-8-3-2-4-9(14)10(8)15/h2-4H,5-7H2,1H3
InChIKeyBZKSTBHNQBCJMC-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 102858809
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 102859934
2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
CID 112654877
1-(3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)propan-2-amine
CID 102857098
2-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 102864838
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418
3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 102863427
2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 102863931
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
CID 102857067
4-chloro-2-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1-fluorobenzene
CID 103051481
1-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864007
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene (CID 102863972) is 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene is CC(CCl)(CCl)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene?
The InChIKey is BZKSTBHNQBCJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3F/c1-11(6-12,7-13)5-8-3-2-4-9(14)10(8)15/h2-4H,5-7H2,1H3.
What are the key properties of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene?
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene has a molecular weight of 269.57 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene is sourced from PubChem (CID 102863972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).