1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene

C9H7Cl2F3 — CID 170123757

IUPAC1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1c(F)c(Cl)c(F)c(Cl)c1F
InChIInChI=1S/C9H7Cl2F3/c1-3(2)4-7(12)5(10)9(14)6(11)8(4)13/h3H,1-2H3
InChIKeyYPMLGGIWEHYLIH-UHFFFAOYSA-N
MW243.06 g/mol
LogP4.53
Rot. Bonds1

About 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene

1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene (PubChem CID 170123757) has the molecular formula C9H7Cl2F3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
PubChem CID170123757
Molecular FormulaC9H7Cl2F3
Molecular Weight243.06 g/mol
Exact Mass241.99
IUPAC Name1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1c(F)c(Cl)c(F)c(Cl)c1F
InChIInChI=1S/C9H7Cl2F3/c1-3(2)4-7(12)5(10)9(14)6(11)8(4)13/h3H,1-2H3
InChIKeyYPMLGGIWEHYLIH-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene?
The IUPAC name of 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene (CID 170123757) is 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene.
What is the SMILES notation for 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene?
The canonical SMILES for 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene is CC(C)c1c(F)c(Cl)c(F)c(Cl)c1F.
What is the InChIKey of 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene?
The InChIKey is YPMLGGIWEHYLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3/c1-3(2)4-7(12)5(10)9(14)6(11)8(4)13/h3H,1-2H3.
What are the key properties of 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene?
1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene has a molecular weight of 243.06 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 170123757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).