2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene

C12H13ClF2 — CID 79335632

IUPAC2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene
SMILESCC(C)C(=Cc1cc(F)ccc1F)CCl
InChIInChI=1S/C12H13ClF2/c1-8(2)10(7-13)5-9-6-11(14)3-4-12(9)15/h3-6,8H,7H2,1-2H3
InChIKeyAUEYPRPAVUYNSM-UHFFFAOYSA-N
MW230.68 g/mol
LogP4.24
Rot. Bonds3

About 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene

2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene (PubChem CID 79335632) has the molecular formula C12H13ClF2 and a molecular weight of 230.68 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene
PubChem CID79335632
Molecular FormulaC12H13ClF2
Molecular Weight230.68 g/mol
Exact Mass230.07
IUPAC Name2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene
SMILESCC(C)C(=Cc1cc(F)ccc1F)CCl
InChIInChI=1S/C12H13ClF2/c1-8(2)10(7-13)5-9-6-11(14)3-4-12(9)15/h3-6,8H,7H2,1-2H3
InChIKeyAUEYPRPAVUYNSM-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.68
LogP ≤ 54.24
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

2-[(2,5-difluorophenyl)methylidene]-3-methylbutan-1-ol
CID 79334533
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene
CID 79334024
5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene
CID 79335054
2-[(2,4-difluorophenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339685
(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 114075399
1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
CID 24721448
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene
CID 79334711
1-chloro-3-(2,5-difluorophenyl)propan-2-one
CID 131011955
(E)-4-(2,5-difluorophenyl)-N-methylbut-3-en-2-amine
CID 103092190
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-chloro-1-[2-(chloromethyl)-4-fluorophenyl]propan-1-one
CID 131075632
N-(3-chlorobutyl)-2,5-difluorobenzamide
CID 114301989

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene?
The IUPAC name of 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene (CID 79335632) is 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene is CC(C)C(=Cc1cc(F)ccc1F)CCl.
What is the InChIKey of 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene?
The InChIKey is AUEYPRPAVUYNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2/c1-8(2)10(7-13)5-9-6-11(14)3-4-12(9)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene?
2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene has a molecular weight of 230.68 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene is sourced from PubChem (CID 79335632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).