4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid

C9H7F3INO2 — CID 106217036

IUPAC4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1C1(C(F)(F)F)CC1
InChIInChI=1S/C9H7F3INO2/c10-9(11,12)8(1-2-8)14-4-5(13)3-6(14)7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyXVXHHINEODOHRM-UHFFFAOYSA-N
MW345.06 g/mol
LogP2.84
Rot. Bonds2

About 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid

4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid (PubChem CID 106217036) has the molecular formula C9H7F3INO2 and a molecular weight of 345.06 g/mol. Its IUPAC name is 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid
PubChem CID106217036
Molecular FormulaC9H7F3INO2
Molecular Weight345.06 g/mol
Exact Mass344.95
IUPAC Name4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1C1(C(F)(F)F)CC1
InChIInChI=1S/C9H7F3INO2/c10-9(11,12)8(1-2-8)14-4-5(13)3-6(14)7(15)16/h3-4H,1-2H2,(H,15,16)
InChIKeyXVXHHINEODOHRM-UHFFFAOYSA-N
XLogP2.84
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid (CID 106217036) is 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(I)cn1C1(C(F)(F)F)CC1.
What is the InChIKey of 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid?
The InChIKey is XVXHHINEODOHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO2/c10-9(11,12)8(1-2-8)14-4-5(13)3-6(14)7(15)16/h3-4H,1-2H2,(H,15,16).
What are the key properties of 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid?
4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid has a molecular weight of 345.06 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 106217036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).