2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene

C9H8Cl2F2 — CID 155380165

IUPAC2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene
SMILESCC(C)c1c(Cl)c(F)cc(F)c1Cl
InChIInChI=1S/C9H8Cl2F2/c1-4(2)7-8(10)5(12)3-6(13)9(7)11/h3-4H,1-2H3
InChIKeyMYHVXECIIXKMQZ-UHFFFAOYSA-N
MW225.06 g/mol
LogP4.39
Rot. Bonds1

About 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene

2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene (PubChem CID 155380165) has the molecular formula C9H8Cl2F2 and a molecular weight of 225.06 g/mol. Its IUPAC name is 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene.

Molecular Properties

Compound Name2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene
PubChem CID155380165
Molecular FormulaC9H8Cl2F2
Molecular Weight225.06 g/mol
Exact Mass224.00
IUPAC Name2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene
SMILESCC(C)c1c(Cl)c(F)cc(F)c1Cl
InChIInChI=1S/C9H8Cl2F2/c1-4(2)7-8(10)5(12)3-6(13)9(7)11/h3-4H,1-2H3
InChIKeyMYHVXECIIXKMQZ-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.06
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene?
The IUPAC name of 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene (CID 155380165) is 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene.
What is the SMILES notation for 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene?
The canonical SMILES for 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene is CC(C)c1c(Cl)c(F)cc(F)c1Cl.
What is the InChIKey of 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene?
The InChIKey is MYHVXECIIXKMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F2/c1-4(2)7-8(10)5(12)3-6(13)9(7)11/h3-4H,1-2H3.
What are the key properties of 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene?
2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene has a molecular weight of 225.06 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1,5-difluoro-3-propan-2-ylbenzene is sourced from PubChem (CID 155380165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).