1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene

C20H22F4 — CID 10315074

IUPAC1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene
SMILESCCCCCC#Cc1c(F)c(F)c(C#CCCCCC)c(F)c1F
InChIInChI=1S/C20H22F4/c1-3-5-7-9-11-13-15-17(21)19(23)16(20(24)18(15)22)14-12-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyCWWUWCSCHIQBER-UHFFFAOYSA-N
MW338.39 g/mol
LogP6.11
Rot. Bonds6

About 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene

1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene (PubChem CID 10315074) has the molecular formula C20H22F4 and a molecular weight of 338.39 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene
PubChem CID10315074
Molecular FormulaC20H22F4
Molecular Weight338.39 g/mol
Exact Mass338.17
IUPAC Name1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene
SMILESCCCCCC#Cc1c(F)c(F)c(C#CCCCCC)c(F)c1F
InChIInChI=1S/C20H22F4/c1-3-5-7-9-11-13-15-17(21)19(23)16(20(24)18(15)22)14-12-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyCWWUWCSCHIQBER-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.39
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene (CID 10315074) is 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene is CCCCCC#Cc1c(F)c(F)c(C#CCCCCC)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene?
The InChIKey is CWWUWCSCHIQBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4/c1-3-5-7-9-11-13-15-17(21)19(23)16(20(24)18(15)22)14-12-10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene?
1,2,4,5-tetrafluoro-3,6-bis(hept-1-ynyl)benzene has a molecular weight of 338.39 g/mol, XLogP of 6.11, 6 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(hept-1-ynyl)benzene is sourced from PubChem (CID 10315074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).