1,2,3,4,5-pentafluoro-6-hexoxybenzene

C12H13F5O — CID 19820103

IUPAC1,2,3,4,5-pentafluoro-6-hexoxybenzene
SMILESCCCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5O/c1-2-3-4-5-6-18-12-10(16)8(14)7(13)9(15)11(12)17/h2-6H2,1H3
InChIKeyCSTQQJMAERNTTD-UHFFFAOYSA-N
MW268.22 g/mol
LogP4.34
Rot. Bonds6

About 1,2,3,4,5-pentafluoro-6-hexoxybenzene

1,2,3,4,5-pentafluoro-6-hexoxybenzene (PubChem CID 19820103) has the molecular formula C12H13F5O and a molecular weight of 268.22 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-hexoxybenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-hexoxybenzene
PubChem CID19820103
Molecular FormulaC12H13F5O
Molecular Weight268.22 g/mol
Exact Mass268.09
IUPAC Name1,2,3,4,5-pentafluoro-6-hexoxybenzene
SMILESCCCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5O/c1-2-3-4-5-6-18-12-10(16)8(14)7(13)9(15)11(12)17/h2-6H2,1H3
InChIKeyCSTQQJMAERNTTD-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5-pentafluoro-6-hexoxybenzene 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 1,2,3,4,5-pentafluoro-6-hexoxybenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-hexoxybenzene (CID 19820103) is 1,2,3,4,5-pentafluoro-6-hexoxybenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-hexoxybenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-hexoxybenzene is CCCCCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-hexoxybenzene?
The InChIKey is CSTQQJMAERNTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O/c1-2-3-4-5-6-18-12-10(16)8(14)7(13)9(15)11(12)17/h2-6H2,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-hexoxybenzene?
1,2,3,4,5-pentafluoro-6-hexoxybenzene has a molecular weight of 268.22 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-hexoxybenzene is sourced from PubChem (CID 19820103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).