1-butan-2-yl-2,3,4,5,6-pentafluorobenzene

C10H9F5 — CID 13127659

IUPAC1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H9F5/c1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h4H,3H2,1-2H3
InChIKeyNMGUVVVYAYZTCN-UHFFFAOYSA-N
MW224.17 g/mol
LogP3.90
Rot. Bonds2

About 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene (PubChem CID 13127659) has the molecular formula C10H9F5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
PubChem CID13127659
Molecular FormulaC10H9F5
Molecular Weight224.17 g/mol
Exact Mass224.06
IUPAC Name1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H9F5/c1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h4H,3H2,1-2H3
InChIKeyNMGUVVVYAYZTCN-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene 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-butan-2-yl-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene (CID 13127659) is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene is CCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene?
The InChIKey is NMGUVVVYAYZTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5/c1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h4H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene?
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene has a molecular weight of 224.17 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 13127659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).