4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene

C13H17Cl2F — CID 114862097

IUPAC4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
SMILESCC(C)C(C)(CCl)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H17Cl2F/c1-9(2)13(3,8-14)7-10-4-5-11(15)6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyDXMPQKHVKJBAKS-UHFFFAOYSA-N
MW263.18 g/mol
LogP4.92
Rot. Bonds4

About 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene

4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene (PubChem CID 114862097) has the molecular formula C13H17Cl2F and a molecular weight of 263.18 g/mol. Its IUPAC name is 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
PubChem CID114862097
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
SMILESCC(C)C(C)(CCl)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H17Cl2F/c1-9(2)13(3,8-14)7-10-4-5-11(15)6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyDXMPQKHVKJBAKS-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-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

1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349945
1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
CID 114852559
2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene
CID 103051402
1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene
CID 83151864
4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 114858536
1-(4-chloro-2-fluorophenyl)-2,5-dimethylhexan-2-ol
CID 114280035
1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 114861726
5-(4-chloro-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 114860071
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 114859428
4-chloro-2-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1-fluorobenzene
CID 103051481

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene?
The IUPAC name of 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene (CID 114862097) is 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene is CC(C)C(C)(CCl)Cc1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene?
The InChIKey is DXMPQKHVKJBAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-9(2)13(3,8-14)7-10-4-5-11(15)6-12(10)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene?
4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene has a molecular weight of 263.18 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene is sourced from PubChem (CID 114862097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).