1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene

C16H23F3 — CID 164762951

IUPAC1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene
SMILESCC(C)(C)Cc1cc(F)c(CC(C)(C)C)c(F)c1F
InChIInChI=1S/C16H23F3/c1-15(2,3)8-10-7-12(17)11(9-16(4,5)6)14(19)13(10)18/h7H,8-9H2,1-6H3
InChIKeyHEGBBJPFFFNWFJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP5.28
Rot. Bonds2

About 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene

1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene (PubChem CID 164762951) has the molecular formula C16H23F3 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene.

Molecular Properties

Compound Name1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene
PubChem CID164762951
Molecular FormulaC16H23F3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene
SMILESCC(C)(C)Cc1cc(F)c(CC(C)(C)C)c(F)c1F
InChIInChI=1S/C16H23F3/c1-15(2,3)8-10-7-12(17)11(9-16(4,5)6)14(19)13(10)18/h7H,8-9H2,1-6H3
InChIKeyHEGBBJPFFFNWFJ-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.35
LogP ≤ 55.28
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 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene?
The IUPAC name of 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene (CID 164762951) is 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene.
What is the SMILES notation for 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene?
The canonical SMILES for 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene is CC(C)(C)Cc1cc(F)c(CC(C)(C)C)c(F)c1F.
What is the InChIKey of 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene?
The InChIKey is HEGBBJPFFFNWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3/c1-15(2,3)8-10-7-12(17)11(9-16(4,5)6)14(19)13(10)18/h7H,8-9H2,1-6H3.
What are the key properties of 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene?
1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene has a molecular weight of 272.35 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene is sourced from PubChem (CID 164762951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).