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

C12H13ClF2 — CID 79334024

IUPAC1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene
SMILESCC(C)C(=Cc1cccc(F)c1F)CCl
InChIInChI=1S/C12H13ClF2/c1-8(2)10(7-13)6-9-4-3-5-11(14)12(9)15/h3-6,8H,7H2,1-2H3
InChIKeyNVWWMKDXQHQYIT-UHFFFAOYSA-N
MW230.68 g/mol
LogP4.24
Rot. Bonds3

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

1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene (PubChem CID 79334024) has the molecular formula C12H13ClF2 and a molecular weight of 230.68 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene
PubChem CID79334024
Molecular FormulaC12H13ClF2
Molecular Weight230.68 g/mol
Exact Mass230.07
IUPAC Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene
SMILESCC(C)C(=Cc1cccc(F)c1F)CCl
InChIInChI=1S/C12H13ClF2/c1-8(2)10(7-13)6-9-4-3-5-11(14)12(9)15/h3-6,8H,7H2,1-2H3
InChIKeyNVWWMKDXQHQYIT-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-[(2,3-difluorophenyl)methylidene]-N-ethyl-3-methylbutan-1-amine
CID 79339697
2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene
CID 79335632
5-[2-(chloromethyl)-3-methylbut-1-enyl]-1,2,3-trifluorobenzene
CID 79335054
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79334601
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3,4,5,6-pentafluorobenzene
CID 79334711
2-[(2-fluorophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339795
1-[(E)-3-chloroprop-1-enyl]-2,3-difluorobenzene
CID 131874054
1,2-difluoro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77004199
4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline
CID 104505374
(E)-2-cyano-3-(2,3-difluorophenyl)-N-propan-2-ylprop-2-enamide
CID 75370058
2-[(2,3-dimethylphenyl)methylidene]-3-methylbutan-1-amine
CID 79323692
1-(4-chloropentyl)-2,3-difluorobenzene
CID 64516100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene (CID 79334024) is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene is CC(C)C(=Cc1cccc(F)c1F)CCl.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene?
The InChIKey is NVWWMKDXQHQYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2/c1-8(2)10(7-13)6-9-4-3-5-11(14)12(9)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene?
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-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 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene is sourced from PubChem (CID 79334024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).