2-butyl-3,4,5,6-tetrafluorobenzoic acid

C11H10F4O2 — CID 18330855

IUPAC2-butyl-3,4,5,6-tetrafluorobenzoic acid
SMILESCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C11H10F4O2/c1-2-3-4-5-6(11(16)17)8(13)10(15)9(14)7(5)12/h2-4H2,1H3,(H,16,17)
InChIKeyNBCJYSPGKZDWCH-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.28
Rot. Bonds4

About 2-butyl-3,4,5,6-tetrafluorobenzoic acid

2-butyl-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 18330855) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is 2-butyl-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-butyl-3,4,5,6-tetrafluorobenzoic acid
PubChem CID18330855
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name2-butyl-3,4,5,6-tetrafluorobenzoic acid
SMILESCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C11H10F4O2/c1-2-3-4-5-6(11(16)17)8(13)10(15)9(14)7(5)12/h2-4H2,1H3,(H,16,17)
InChIKeyNBCJYSPGKZDWCH-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-butyl-3,4,5,6-tetrafluorobenzoic acid (CID 18330855) is 2-butyl-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-butyl-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-butyl-3,4,5,6-tetrafluorobenzoic acid is CCCCc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2-butyl-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is NBCJYSPGKZDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c1-2-3-4-5-6(11(16)17)8(13)10(15)9(14)7(5)12/h2-4H2,1H3,(H,16,17).
What are the key properties of 2-butyl-3,4,5,6-tetrafluorobenzoic acid?
2-butyl-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 250.19 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 18330855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).