4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene

C12H15F3 — CID 166857103

IUPAC4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene
SMILESCCCCc1ccc(CC(F)F)c(F)c1
InChIInChI=1S/C12H15F3/c1-2-3-4-9-5-6-10(8-12(14)15)11(13)7-9/h5-7,12H,2-4,8H2,1H3
InChIKeyZMZNAIMZCOTQPW-UHFFFAOYSA-N
MW216.25 g/mol
LogP3.98
Rot. Bonds5

About 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene

4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene (PubChem CID 166857103) has the molecular formula C12H15F3 and a molecular weight of 216.25 g/mol. Its IUPAC name is 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene
PubChem CID166857103
Molecular FormulaC12H15F3
Molecular Weight216.25 g/mol
Exact Mass216.11
IUPAC Name4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene
SMILESCCCCc1ccc(CC(F)F)c(F)c1
InChIInChI=1S/C12H15F3/c1-2-3-4-9-5-6-10(8-12(14)15)11(13)7-9/h5-7,12H,2-4,8H2,1H3
InChIKeyZMZNAIMZCOTQPW-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene?
The IUPAC name of 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene (CID 166857103) is 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene.
What is the SMILES notation for 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene?
The canonical SMILES for 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene is CCCCc1ccc(CC(F)F)c(F)c1.
What is the InChIKey of 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene?
The InChIKey is ZMZNAIMZCOTQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3/c1-2-3-4-9-5-6-10(8-12(14)15)11(13)7-9/h5-7,12H,2-4,8H2,1H3.
What are the key properties of 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene?
4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene has a molecular weight of 216.25 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2,2-difluoroethyl)-2-fluorobenzene is sourced from PubChem (CID 166857103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).