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

C10H8F4O2 — CID 18330861

IUPAC2,3,4,5-tetrafluoro-6-propylbenzoic acid
SMILESCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C10H8F4O2/c1-2-3-4-5(10(15)16)7(12)9(14)8(13)6(4)11/h2-3H2,1H3,(H,15,16)
InChIKeyXJEUKPZFZMJRDI-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.89
Rot. Bonds3

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

2,3,4,5-tetrafluoro-6-propylbenzoic acid (PubChem CID 18330861) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-propylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-propylbenzoic acid
PubChem CID18330861
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Name2,3,4,5-tetrafluoro-6-propylbenzoic acid
SMILESCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C10H8F4O2/c1-2-3-4-5(10(15)16)7(12)9(14)8(13)6(4)11/h2-3H2,1H3,(H,15,16)
InChIKeyXJEUKPZFZMJRDI-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.89
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 2,3,4,5-tetrafluoro-6-propylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-propylbenzoic acid (CID 18330861) is 2,3,4,5-tetrafluoro-6-propylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-propylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-propylbenzoic acid is CCCc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-propylbenzoic acid?
The InChIKey is XJEUKPZFZMJRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c1-2-3-4-5(10(15)16)7(12)9(14)8(13)6(4)11/h2-3H2,1H3,(H,15,16).
What are the key properties of 2,3,4,5-tetrafluoro-6-propylbenzoic acid?
2,3,4,5-tetrafluoro-6-propylbenzoic acid has a molecular weight of 236.16 g/mol, XLogP of 2.89, 3 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-propylbenzoic acid is sourced from PubChem (CID 18330861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).