1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene

C9H7F5O — CID 13411834

IUPAC1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene
SMILESCC(C)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O/c1-3(2)15-9-7(13)5(11)4(10)6(12)8(9)14/h3H,1-2H3
InChIKeyAPQBSUNGPSYRQX-UHFFFAOYSA-N
MW226.14 g/mol
LogP3.17
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene

1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene (PubChem CID 13411834) has the molecular formula C9H7F5O and a molecular weight of 226.14 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene
PubChem CID13411834
Molecular FormulaC9H7F5O
Molecular Weight226.14 g/mol
Exact Mass226.04
IUPAC Name1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene
SMILESCC(C)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O/c1-3(2)15-9-7(13)5(11)4(10)6(12)8(9)14/h3H,1-2H3
InChIKeyAPQBSUNGPSYRQX-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene 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-propan-2-yloxybenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene (CID 13411834) is 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene is CC(C)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene?
The InChIKey is APQBSUNGPSYRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O/c1-3(2)15-9-7(13)5(11)4(10)6(12)8(9)14/h3H,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene?
1,2,3,4,5-pentafluoro-6-propan-2-yloxybenzene has a molecular weight of 226.14 g/mol, XLogP of 3.17, 2 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-propan-2-yloxybenzene is sourced from PubChem (CID 13411834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).