1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene

C12H10ClF5 — CID 79334711

IUPAC1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene
SMILESCC(C)C(=Cc1c(F)c(F)c(F)c(F)c1F)CCl
InChIInChI=1S/C12H10ClF5/c1-5(2)6(4-13)3-7-8(14)10(16)12(18)11(17)9(7)15/h3,5H,4H2,1-2H3
InChIKeyKNNFBAKYJCDVAB-UHFFFAOYSA-N
MW284.66 g/mol
LogP4.66
Rot. Bonds3

About 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene

1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 79334711) has the molecular formula C12H10ClF5 and a molecular weight of 284.66 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID79334711
Molecular FormulaC12H10ClF5
Molecular Weight284.66 g/mol
Exact Mass284.04
IUPAC Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene
SMILESCC(C)C(=Cc1c(F)c(F)c(F)c(F)c1F)CCl
InChIInChI=1S/C12H10ClF5/c1-5(2)6(4-13)3-7-8(14)10(16)12(18)11(17)9(7)15/h3,5H,4H2,1-2H3
InChIKeyKNNFBAKYJCDVAB-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene (CID 79334711) is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene is CC(C)C(=Cc1c(F)c(F)c(F)c(F)c1F)CCl.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is KNNFBAKYJCDVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF5/c1-5(2)6(4-13)3-7-8(14)10(16)12(18)11(17)9(7)15/h3,5H,4H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene?
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 284.66 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 79334711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).