3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid

C17H26ClF2NO2 — CID 172679429

IUPAC3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid
SMILESCCCCCCCCCC(F)(F)CCn1ccc(Cl)c1C(=O)O
InChIInChI=1S/C17H26ClF2NO2/c1-2-3-4-5-6-7-8-10-17(19,20)11-13-21-12-9-14(18)15(21)16(22)23/h9,12H,2-8,10-11,13H2,1H3,(H,22,23)
InChIKeyAESSRMDUYKFBMA-UHFFFAOYSA-N
MW349.85 g/mol
LogP6.01
Rot. Bonds12

About 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid

3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid (PubChem CID 172679429) has the molecular formula C17H26ClF2NO2 and a molecular weight of 349.85 g/mol. Its IUPAC name is 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid
PubChem CID172679429
Molecular FormulaC17H26ClF2NO2
Molecular Weight349.85 g/mol
Exact Mass349.16
IUPAC Name3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid
SMILESCCCCCCCCCC(F)(F)CCn1ccc(Cl)c1C(=O)O
InChIInChI=1S/C17H26ClF2NO2/c1-2-3-4-5-6-7-8-10-17(19,20)11-13-21-12-9-14(18)15(21)16(22)23/h9,12H,2-8,10-11,13H2,1H3,(H,22,23)
InChIKeyAESSRMDUYKFBMA-UHFFFAOYSA-N
XLogP6.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.85
LogP ≤ 56.01
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid (CID 172679429) is 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid is CCCCCCCCCC(F)(F)CCn1ccc(Cl)c1C(=O)O.
What is the InChIKey of 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid?
The InChIKey is AESSRMDUYKFBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClF2NO2/c1-2-3-4-5-6-7-8-10-17(19,20)11-13-21-12-9-14(18)15(21)16(22)23/h9,12H,2-8,10-11,13H2,1H3,(H,22,23).
What are the key properties of 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid?
3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid has a molecular weight of 349.85 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 172679429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).