1-[2-(chloromethyl)butyl]-2,3-difluorobenzene

C11H13ClF2 — CID 66036130

IUPAC1-[2-(chloromethyl)butyl]-2,3-difluorobenzene
SMILESCCC(CCl)Cc1cccc(F)c1F
InChIInChI=1S/C11H13ClF2/c1-2-8(7-12)6-9-4-3-5-10(13)11(9)14/h3-5,8H,2,6-7H2,1H3
InChIKeyMJRGPKGVDBFPHZ-UHFFFAOYSA-N
MW218.67 g/mol
LogP3.77
Rot. Bonds4

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

1-[2-(chloromethyl)butyl]-2,3-difluorobenzene (PubChem CID 66036130) has the molecular formula C11H13ClF2 and a molecular weight of 218.67 g/mol. Its IUPAC name is 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)butyl]-2,3-difluorobenzene
PubChem CID66036130
Molecular FormulaC11H13ClF2
Molecular Weight218.67 g/mol
Exact Mass218.07
IUPAC Name1-[2-(chloromethyl)butyl]-2,3-difluorobenzene
SMILESCCC(CCl)Cc1cccc(F)c1F
InChIInChI=1S/C11H13ClF2/c1-2-8(7-12)6-9-4-3-5-10(13)11(9)14/h3-5,8H,2,6-7H2,1H3
InChIKeyMJRGPKGVDBFPHZ-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.67
LogP ≤ 53.77
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-(chloromethyl)butyl]-1,3-difluorobenzene
CID 114934894
1-(2-benzyl-3-chloropropyl)-2,3-difluorobenzene
CID 66036753
1,2-difluoro-3-(2-propylhexyl)benzene
CID 134378783
2-[(2,3-difluorophenyl)methyl]-N-(2-methylpropyl)butan-1-amine
CID 62516240
1-[2-(chloromethyl)butyl]naphthalene
CID 66034781
1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
1-(3-chloro-2-phenylpropyl)-2,3-difluorobenzene
CID 66033899
1-(2,3-difluorophenyl)-2-methylpentan-3-amine
CID 63561895
1,3-bis(2,3-difluorophenyl)propan-2-ol
CID 115788900
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902
1-chloro-3-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-2-fluorobenzene
CID 102863748
1-(2,3-difluorophenyl)pentan-2-amine
CID 62601447

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene (CID 66036130) is 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene is CCC(CCl)Cc1cccc(F)c1F.
What is the InChIKey of 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene?
The InChIKey is MJRGPKGVDBFPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2/c1-2-8(7-12)6-9-4-3-5-10(13)11(9)14/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene?
1-[2-(chloromethyl)butyl]-2,3-difluorobenzene has a molecular weight of 218.67 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)butyl]-2,3-difluorobenzene is sourced from PubChem (CID 66036130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).