2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid

C15H12F3NO3 — CID 174742182

IUPAC2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CC(=O)c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)10-3-1-9(2-4-10)13(20)7-11-5-6-12(19-11)8-14(21)22/h1-6,19H,7-8H2,(H,21,22)
InChIKeyBZPQQLNEIJDKGJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.09
Rot. Bonds5

About 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid

2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid (PubChem CID 174742182) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid
PubChem CID174742182
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CC(=O)c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)10-3-1-9(2-4-10)13(20)7-11-5-6-12(19-11)8-14(21)22/h1-6,19H,7-8H2,(H,21,22)
InChIKeyBZPQQLNEIJDKGJ-UHFFFAOYSA-N
XLogP3.09
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
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CID 175394574
CID 175394574
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
1-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]furan-2-yl]propan-2-one
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2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
CID 115049943
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
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CID 3956737

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid (CID 174742182) is 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid is O=C(O)Cc1ccc(CC(=O)c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid?
The InChIKey is BZPQQLNEIJDKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c16-15(17,18)10-3-1-9(2-4-10)13(20)7-11-5-6-12(19-11)8-14(21)22/h1-6,19H,7-8H2,(H,21,22).
What are the key properties of 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid?
2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid has a molecular weight of 311.26 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrol-2-yl]acetic acid is sourced from PubChem (CID 174742182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).