3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid

C19H32FNO2 — CID 142604481

IUPAC3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCc1cc(F)c(C(=O)O)[nH]1
InChIInChI=1S/C19H32FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(20)18(21-16)19(22)23/h15,21H,2-14H2,1H3,(H,22,23)
InChIKeyJZNMYNKCTVTGPS-UHFFFAOYSA-N
MW325.47 g/mol
LogP6.10
Rot. Bonds14

About 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid

3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid (PubChem CID 142604481) has the molecular formula C19H32FNO2 and a molecular weight of 325.47 g/mol. Its IUPAC name is 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid
PubChem CID142604481
Molecular FormulaC19H32FNO2
Molecular Weight325.47 g/mol
Exact Mass325.24
IUPAC Name3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCc1cc(F)c(C(=O)O)[nH]1
InChIInChI=1S/C19H32FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(20)18(21-16)19(22)23/h15,21H,2-14H2,1H3,(H,22,23)
InChIKeyJZNMYNKCTVTGPS-UHFFFAOYSA-N
XLogP6.10
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.47
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155367711
3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155368038
5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid
CID 155367797
3-fluoro-4-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 138687447
3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid
CID 138687450
2-undecyl-1H-indole-7-carboxylic acid
CID 12797255
acetic acid;2,5-dihexyl-1H-imidazole
CID 175376233
2-fluoro-4-nonylbenzoic acid
CID 57292315
4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid
CID 68851725
4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848
4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
3,5-dihexylbenzoic acid
CID 141246135

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid (CID 142604481) is 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid is CCCCCCCCCCCCCCc1cc(F)c(C(=O)O)[nH]1.
What is the InChIKey of 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JZNMYNKCTVTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(20)18(21-16)19(22)23/h15,21H,2-14H2,1H3,(H,22,23).
What are the key properties of 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid?
3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 325.47 g/mol, XLogP of 6.10, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 142604481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).