2,3,4,5-tetrafluoro-6-pentylbenzoic acid

C12H12F4O2 — CID 18330863

IUPAC2,3,4,5-tetrafluoro-6-pentylbenzoic acid
SMILESCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C12H12F4O2/c1-2-3-4-5-6-7(12(17)18)9(14)11(16)10(15)8(6)13/h2-5H2,1H3,(H,17,18)
InChIKeyVYVACUIXVDRWSU-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.67
Rot. Bonds5

About 2,3,4,5-tetrafluoro-6-pentylbenzoic acid

2,3,4,5-tetrafluoro-6-pentylbenzoic acid (PubChem CID 18330863) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-pentylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-pentylbenzoic acid
PubChem CID18330863
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name2,3,4,5-tetrafluoro-6-pentylbenzoic acid
SMILESCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C12H12F4O2/c1-2-3-4-5-6-7(12(17)18)9(14)11(16)10(15)8(6)13/h2-5H2,1H3,(H,17,18)
InChIKeyVYVACUIXVDRWSU-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-pentylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-pentylbenzoic acid (CID 18330863) is 2,3,4,5-tetrafluoro-6-pentylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-pentylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-pentylbenzoic acid is CCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-pentylbenzoic acid?
The InChIKey is VYVACUIXVDRWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-2-3-4-5-6-7(12(17)18)9(14)11(16)10(15)8(6)13/h2-5H2,1H3,(H,17,18).
What are the key properties of 2,3,4,5-tetrafluoro-6-pentylbenzoic acid?
2,3,4,5-tetrafluoro-6-pentylbenzoic acid has a molecular weight of 264.22 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-pentylbenzoic acid is sourced from PubChem (CID 18330863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).