1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid

C22H38FNO2 — CID 172775334

IUPAC1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid
SMILESCCCCn1ccc(CCCCCCCCCCCCCF)c1C(=O)O
InChIInChI=1S/C22H38FNO2/c1-2-3-18-24-19-16-20(21(24)22(25)26)15-13-11-9-7-5-4-6-8-10-12-14-17-23/h16,19H,2-15,17-18H2,1H3,(H,25,26)
InChIKeyNMZSACCYBGFVQS-UHFFFAOYSA-N
MW367.55 g/mol
LogP6.79
Rot. Bonds17

About 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid

1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid (PubChem CID 172775334) has the molecular formula C22H38FNO2 and a molecular weight of 367.55 g/mol. Its IUPAC name is 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid
PubChem CID172775334
Molecular FormulaC22H38FNO2
Molecular Weight367.55 g/mol
Exact Mass367.29
IUPAC Name1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid
SMILESCCCCn1ccc(CCCCCCCCCCCCCF)c1C(=O)O
InChIInChI=1S/C22H38FNO2/c1-2-3-18-24-19-16-20(21(24)22(25)26)15-13-11-9-7-5-4-6-8-10-12-14-17-23/h16,19H,2-15,17-18H2,1H3,(H,25,26)
InChIKeyNMZSACCYBGFVQS-UHFFFAOYSA-N
XLogP6.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.55
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-2-oxopyridine-4-carboxylic acid
CID 82901807
1-(5-hydroxypentyl)-3-methylpyrrole-2-carboxylic acid
CID 102604662
3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
CID 102604848
3-ethyl-1-hexyl-2-methylpyrrole;pyridine
CID 174900706
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
1-methyl-6-oxo-3-propylpyridine-2-carboxylic acid
CID 84720420
1-decylpyrrole-2-carboxylic acid
CID 79103270
3-octyl-2-oxopyridine-1-carboxylic acid
CID 90425465
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-decyl-3-hydroxy-2-methylpyridin-4-one
CID 14956309
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid (CID 172775334) is 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid is CCCCn1ccc(CCCCCCCCCCCCCF)c1C(=O)O.
What is the InChIKey of 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid?
The InChIKey is NMZSACCYBGFVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FNO2/c1-2-3-18-24-19-16-20(21(24)22(25)26)15-13-11-9-7-5-4-6-8-10-12-14-17-23/h16,19H,2-15,17-18H2,1H3,(H,25,26).
What are the key properties of 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid?
1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid has a molecular weight of 367.55 g/mol, XLogP of 6.79, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 172775334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).