1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene

C12H14ClF — CID 102642071

IUPAC1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene
SMILESC=CC(C)(CCl)Cc1cccc(F)c1
InChIInChI=1S/C12H14ClF/c1-3-12(2,9-13)8-10-5-4-6-11(14)7-10/h3-7H,1,8-9H2,2H3
InChIKeyGYRFDAMHGIJSRR-UHFFFAOYSA-N
MW212.70 g/mol
LogP3.80
Rot. Bonds4

About 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene

1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene (PubChem CID 102642071) has the molecular formula C12H14ClF and a molecular weight of 212.70 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene
PubChem CID102642071
Molecular FormulaC12H14ClF
Molecular Weight212.70 g/mol
Exact Mass212.08
IUPAC Name1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene
SMILESC=CC(C)(CCl)Cc1cccc(F)c1
InChIInChI=1S/C12H14ClF/c1-3-12(2,9-13)8-10-5-4-6-11(14)7-10/h3-7H,1,8-9H2,2H3
InChIKeyGYRFDAMHGIJSRR-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-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

azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene
CID 83151393
1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol
CID 114833422
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470
1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640481
1-(3-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropan-2-amine
CID 114834017
1,2-bis(3-fluorophenyl)propan-2-amine
CID 60799225
1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene
CID 102642000
1-(4-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833346
2-(5-fluoro-2-methylphenyl)-1-(3-fluorophenyl)propan-2-ol
CID 114833350
3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene (CID 102642071) is 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene is C=CC(C)(CCl)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene?
The InChIKey is GYRFDAMHGIJSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF/c1-3-12(2,9-13)8-10-5-4-6-11(14)7-10/h3-7H,1,8-9H2,2H3.
What are the key properties of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene?
1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene has a molecular weight of 212.70 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene is sourced from PubChem (CID 102642071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).