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

C14H16F4O2 — CID 22465875

IUPAC2,3,4,5-tetrafluoro-6-heptylbenzoic acid
SMILESCCCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C14H16F4O2/c1-2-3-4-5-6-7-8-9(14(19)20)11(16)13(18)12(17)10(8)15/h2-7H2,1H3,(H,19,20)
InChIKeyXPYSOOGACJVGBJ-UHFFFAOYSA-N
MW292.27 g/mol
LogP4.45
Rot. Bonds7

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

2,3,4,5-tetrafluoro-6-heptylbenzoic acid (PubChem CID 22465875) has the molecular formula C14H16F4O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-heptylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-heptylbenzoic acid
PubChem CID22465875
Molecular FormulaC14H16F4O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name2,3,4,5-tetrafluoro-6-heptylbenzoic acid
SMILESCCCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C14H16F4O2/c1-2-3-4-5-6-7-8-9(14(19)20)11(16)13(18)12(17)10(8)15/h2-7H2,1H3,(H,19,20)
InChIKeyXPYSOOGACJVGBJ-UHFFFAOYSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 54.45
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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Related Compounds

2,3,4-trifluoro-6-heptyl-5-octylbenzamide
CID 57359754
3-[3-(2,3-dicarboxy-4,5,6-trifluorophenyl)propyl]-4,5,6-trifluorophthalic acid
CID 176793165
argon;1,2,3,4,5-pentafluoro-6-pentylbenzene;hydrofluoride
CID 158257031
butan-1-amine;3,4,5,6-tetrafluorophthalic acid
CID 88512457
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
(2,3,5,6-tetrafluoro-4-pentylphenyl)methanamine
CID 19433002
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
CID 87859403
2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859227
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-heptylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-heptylbenzoic acid (CID 22465875) is 2,3,4,5-tetrafluoro-6-heptylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-heptylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-heptylbenzoic acid is CCCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-heptylbenzoic acid?
The InChIKey is XPYSOOGACJVGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2/c1-2-3-4-5-6-7-8-9(14(19)20)11(16)13(18)12(17)10(8)15/h2-7H2,1H3,(H,19,20).
What are the key properties of 2,3,4,5-tetrafluoro-6-heptylbenzoic acid?
2,3,4,5-tetrafluoro-6-heptylbenzoic acid has a molecular weight of 292.27 g/mol, XLogP of 4.45, 7 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-heptylbenzoic acid is sourced from PubChem (CID 22465875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).