1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene

C20H30F4 — CID 89419945

IUPAC1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene
SMILESCCCC(C)(CC)c1c(F)c(F)c(C(C)(CC)CCC)c(F)c1F
InChIInChI=1S/C20H30F4/c1-7-11-19(5,9-3)13-15(21)17(23)14(18(24)16(13)22)20(6,10-4)12-8-2/h7-12H2,1-6H3
InChIKeyQFXXQUHCANZGRO-UHFFFAOYSA-N
MW346.45 g/mol
LogP7.18
Rot. Bonds8

About 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene

1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene (PubChem CID 89419945) has the molecular formula C20H30F4 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene
PubChem CID89419945
Molecular FormulaC20H30F4
Molecular Weight346.45 g/mol
Exact Mass346.23
IUPAC Name1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene
SMILESCCCC(C)(CC)c1c(F)c(F)c(C(C)(CC)CCC)c(F)c1F
InChIInChI=1S/C20H30F4/c1-7-11-19(5,9-3)13-15(21)17(23)14(18(24)16(13)22)20(6,10-4)12-8-2/h7-12H2,1-6H3
InChIKeyQFXXQUHCANZGRO-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 57.18
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 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene (CID 89419945) is 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene is CCCC(C)(CC)c1c(F)c(F)c(C(C)(CC)CCC)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene?
The InChIKey is QFXXQUHCANZGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F4/c1-7-11-19(5,9-3)13-15(21)17(23)14(18(24)16(13)22)20(6,10-4)12-8-2/h7-12H2,1-6H3.
What are the key properties of 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene?
1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene has a molecular weight of 346.45 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3,6-bis(3-methylhexan-3-yl)benzene is sourced from PubChem (CID 89419945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).