2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid

C13H9ClF3NO2 — CID 154014577

IUPAC2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid
SMILESO=C(O)Cc1c(C(F)(F)F)ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClF3NO2/c14-8-1-3-9(4-2-8)18-6-5-10(13(15,16)17)11(18)7-12(19)20/h1-6H,7H2,(H,19,20)
InChIKeyGVUPGBXRBCZGKJ-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.78
Rot. Bonds3

About 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid

2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid (PubChem CID 154014577) has the molecular formula C13H9ClF3NO2 and a molecular weight of 303.67 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid
PubChem CID154014577
Molecular FormulaC13H9ClF3NO2
Molecular Weight303.67 g/mol
Exact Mass303.03
IUPAC Name2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid
SMILESO=C(O)Cc1c(C(F)(F)F)ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClF3NO2/c14-8-1-3-9(4-2-8)18-6-5-10(13(15,16)17)11(18)7-12(19)20/h1-6H,7H2,(H,19,20)
InChIKeyGVUPGBXRBCZGKJ-UHFFFAOYSA-N
XLogP3.78
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid (CID 154014577) is 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid is O=C(O)Cc1c(C(F)(F)F)ccn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid?
The InChIKey is GVUPGBXRBCZGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2/c14-8-1-3-9(4-2-8)18-6-5-10(13(15,16)17)11(18)7-12(19)20/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid?
2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid has a molecular weight of 303.67 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]acetic acid is sourced from PubChem (CID 154014577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).