2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene

C11H13ClF2 — CID 61086565

IUPAC2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene
SMILESCCC(C)C(Cl)c1cc(F)ccc1F
InChIInChI=1S/C11H13ClF2/c1-3-7(2)11(12)9-6-8(13)4-5-10(9)14/h4-7,11H,3H2,1-2H3
InChIKeyKOOMVXWNELXCBS-UHFFFAOYSA-N
MW218.67 g/mol
LogP4.29
Rot. Bonds3

About 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene

2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene (PubChem CID 61086565) has the molecular formula C11H13ClF2 and a molecular weight of 218.67 g/mol. Its IUPAC name is 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene
PubChem CID61086565
Molecular FormulaC11H13ClF2
Molecular Weight218.67 g/mol
Exact Mass218.07
IUPAC Name2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene
SMILESCCC(C)C(Cl)c1cc(F)ccc1F
InChIInChI=1S/C11H13ClF2/c1-3-7(2)11(12)9-6-8(13)4-5-10(9)14/h4-7,11H,3H2,1-2H3
InChIKeyKOOMVXWNELXCBS-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.67
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene with MolForge

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

Launch Full Analysis

Related Compounds

2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene
CID 61086362
1-(1-chloro-2-methylpentyl)-2,4-difluorobenzene
CID 63433611
2-(2,5-difluorophenyl)pentan-3-ol
CID 79299015
2-(1-chloro-2-methylpentyl)-4-fluoro-1-methoxybenzene
CID 63432919
2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene
CID 63559937
2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene
CID 63430243
1-(2,5-difluorophenyl)-N-ethoxyethanamine
CID 115282507
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729
1-(2,5-difluorophenyl)-3-ethylpentan-1-amine
CID 82922237
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene?
The IUPAC name of 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene (CID 61086565) is 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene is CCC(C)C(Cl)c1cc(F)ccc1F.
What is the InChIKey of 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene?
The InChIKey is KOOMVXWNELXCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2/c1-3-7(2)11(12)9-6-8(13)4-5-10(9)14/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene?
2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene has a molecular weight of 218.67 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene is sourced from PubChem (CID 61086565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).