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

C11H13ClF2 — CID 114934894

IUPAC2-[2-(chloromethyl)butyl]-1,3-difluorobenzene
SMILESCCC(CCl)Cc1c(F)cccc1F
InChIInChI=1S/C11H13ClF2/c1-2-8(7-12)6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6-7H2,1H3
InChIKeyNSGIPAIRPXWOKH-UHFFFAOYSA-N
MW218.67 g/mol
LogP3.77
Rot. Bonds4

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

2-[2-(chloromethyl)butyl]-1,3-difluorobenzene (PubChem CID 114934894) has the molecular formula C11H13ClF2 and a molecular weight of 218.67 g/mol. Its IUPAC name is 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-(chloromethyl)butyl]-1,3-difluorobenzene
PubChem CID114934894
Molecular FormulaC11H13ClF2
Molecular Weight218.67 g/mol
Exact Mass218.07
IUPAC Name2-[2-(chloromethyl)butyl]-1,3-difluorobenzene
SMILESCCC(CCl)Cc1c(F)cccc1F
InChIInChI=1S/C11H13ClF2/c1-2-8(7-12)6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6-7H2,1H3
InChIKeyNSGIPAIRPXWOKH-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

Benzyl Chloride
CID 7503
1-Chloro-2-phenylethane
CID 231496
alpha-Chloro-o-xylene
CID 11093
Chlorodiphenylmethane
CID 7035
4-Methylbenzyl chloride
CID 7722
4-Fluorobenzyl chloride
CID 9602
Benzene, 1,3-bis(chloromethyl)-
CID 12275
Cinnamyl chloride
CID 639658
Neophyl chloride
CID 68191
Xylylene dichloride
CID 22061591
3-Fluorobenzyl chloride
CID 9974
p-Vinylbenzyl chloride
CID 74126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene?
The IUPAC name of 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene (CID 114934894) is 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene is CCC(CCl)Cc1c(F)cccc1F.
What is the InChIKey of 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene?
The InChIKey is NSGIPAIRPXWOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2/c1-2-8(7-12)6-9-10(13)4-3-5-11(9)14/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene?
2-[2-(chloromethyl)butyl]-1,3-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 2-[2-(chloromethyl)butyl]-1,3-difluorobenzene is sourced from PubChem (CID 114934894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).