5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride

C8H7ClF3NO — CID 87977170

IUPAC5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride
SMILESO=C(Cl)c1ccc(CCC(F)(F)F)[nH]1
InChIInChI=1S/C8H7ClF3NO/c9-7(14)6-2-1-5(13-6)3-4-8(10,11)12/h1-2,13H,3-4H2
InChIKeyVGKNLUBNOBPZJF-UHFFFAOYSA-N
MW225.60 g/mol
LogP2.89
Rot. Bonds3

About 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride

5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride (PubChem CID 87977170) has the molecular formula C8H7ClF3NO and a molecular weight of 225.60 g/mol. Its IUPAC name is 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride.

Molecular Properties

Compound Name5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride
PubChem CID87977170
Molecular FormulaC8H7ClF3NO
Molecular Weight225.60 g/mol
Exact Mass225.02
IUPAC Name5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride
SMILESO=C(Cl)c1ccc(CCC(F)(F)F)[nH]1
InChIInChI=1S/C8H7ClF3NO/c9-7(14)6-2-1-5(13-6)3-4-8(10,11)12/h1-2,13H,3-4H2
InChIKeyVGKNLUBNOBPZJF-UHFFFAOYSA-N
XLogP2.89
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride?
The IUPAC name of 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride (CID 87977170) is 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride.
What is the SMILES notation for 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride?
The canonical SMILES for 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride is O=C(Cl)c1ccc(CCC(F)(F)F)[nH]1.
What is the InChIKey of 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride?
The InChIKey is VGKNLUBNOBPZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO/c9-7(14)6-2-1-5(13-6)3-4-8(10,11)12/h1-2,13H,3-4H2.
What are the key properties of 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride?
5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride has a molecular weight of 225.60 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 5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl chloride is sourced from PubChem (CID 87977170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).