1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene

C16H22F4 — CID 88879117

IUPAC1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene
SMILESCCC(C)(CC)c1c(F)c(F)c(C(C)(C)C)c(F)c1F
InChIInChI=1S/C16H22F4/c1-7-16(6,8-2)10-13(19)11(17)9(15(3,4)5)12(18)14(10)20/h7-8H2,1-6H3
InChIKeyCWFXPAMYOOJDMO-UHFFFAOYSA-N
MW290.34 g/mol
LogP5.62
Rot. Bonds3

About 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene

1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene (PubChem CID 88879117) has the molecular formula C16H22F4 and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene
PubChem CID88879117
Molecular FormulaC16H22F4
Molecular Weight290.34 g/mol
Exact Mass290.17
IUPAC Name1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene
SMILESCCC(C)(CC)c1c(F)c(F)c(C(C)(C)C)c(F)c1F
InChIInChI=1S/C16H22F4/c1-7-16(6,8-2)10-13(19)11(17)9(15(3,4)5)12(18)14(10)20/h7-8H2,1-6H3
InChIKeyCWFXPAMYOOJDMO-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.34
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene?
The IUPAC name of 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene (CID 88879117) is 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene.
What is the SMILES notation for 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene?
The canonical SMILES for 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene is CCC(C)(CC)c1c(F)c(F)c(C(C)(C)C)c(F)c1F.
What is the InChIKey of 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene?
The InChIKey is CWFXPAMYOOJDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4/c1-7-16(6,8-2)10-13(19)11(17)9(15(3,4)5)12(18)14(10)20/h7-8H2,1-6H3.
What are the key properties of 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene?
1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene has a molecular weight of 290.34 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)benzene is sourced from PubChem (CID 88879117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).