2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene

C11H13ClF2 — CID 61086362

IUPAC2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene
SMILESCC(C)CC(Cl)c1cc(F)ccc1F
InChIInChI=1S/C11H13ClF2/c1-7(2)5-10(12)9-6-8(13)3-4-11(9)14/h3-4,6-7,10H,5H2,1-2H3
InChIKeyPRFGUFKBVSIXKM-UHFFFAOYSA-N
MW218.67 g/mol
LogP4.29
Rot. Bonds3

About 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene

2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene (PubChem CID 61086362) has the molecular formula C11H13ClF2 and a molecular weight of 218.67 g/mol. Its IUPAC name is 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene
PubChem CID61086362
Molecular FormulaC11H13ClF2
Molecular Weight218.67 g/mol
Exact Mass218.07
IUPAC Name2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene
SMILESCC(C)CC(Cl)c1cc(F)ccc1F
InChIInChI=1S/C11H13ClF2/c1-7(2)5-10(12)9-6-8(13)3-4-11(9)14/h3-4,6-7,10H,5H2,1-2H3
InChIKeyPRFGUFKBVSIXKM-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'}

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Related Compounds

2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
1-(2,5-difluorophenyl)-3-methylbutan-1-ol
CID 61100112
1-(2,5-difluorophenyl)-N,3-dimethylbutan-1-amine
CID 43482933
1-(2,5-difluorophenyl)-3,5-dimethylhexan-1-ol
CID 114200459
N-[1-(2,5-difluorophenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43674172
2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene
CID 61086565
1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene
CID 81050654
4-chloro-4-(2,5-difluorophenyl)butan-1-ol
CID 82367002
2-(4-bromopentan-2-yl)-1,4-difluorobenzene
CID 64720370
1-[chloro-(2,5-difluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
CID 63429945
1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene
CID 61083473
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene?
The IUPAC name of 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene (CID 61086362) is 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene is CC(C)CC(Cl)c1cc(F)ccc1F.
What is the InChIKey of 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene?
The InChIKey is PRFGUFKBVSIXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2/c1-7(2)5-10(12)9-6-8(13)3-4-11(9)14/h3-4,6-7,10H,5H2,1-2H3.
What are the key properties of 2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene?
2-(1-chloro-3-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-3-methylbutyl)-1,4-difluorobenzene is sourced from PubChem (CID 61086362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).