1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

C15H14F3NO2 — CID 117222539

IUPAC1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCC(C)n1ccc(-c2ccccc2C(F)(F)F)c1C(=O)O
InChIInChI=1S/C15H14F3NO2/c1-9(2)19-8-7-11(13(19)14(20)21)10-5-3-4-6-12(10)15(16,17)18/h3-9H,1-2H3,(H,20,21)
InChIKeyXSJVZPPFIJYUOE-UHFFFAOYSA-N
MW297.28 g/mol
LogP4.45
Rot. Bonds3

About 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 117222539) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID117222539
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCC(C)n1ccc(-c2ccccc2C(F)(F)F)c1C(=O)O
InChIInChI=1S/C15H14F3NO2/c1-9(2)19-8-7-11(13(19)14(20)21)10-5-3-4-6-12(10)15(16,17)18/h3-9H,1-2H3,(H,20,21)
InChIKeyXSJVZPPFIJYUOE-UHFFFAOYSA-N
XLogP4.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 117222652
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
methyl 1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 117223379
1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid
CID 117119563
3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 52983947
2-methyl-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 112694386
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
[2-[2-(trifluoromethyl)phenyl]phenyl]carbamic acid
CID 69312353
6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 24729991
1-methyl-3-[2-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 170838791
1-propan-2-yl-5-[2-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 21448520
3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 167825235

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (CID 117222539) is 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is CC(C)n1ccc(-c2ccccc2C(F)(F)F)c1C(=O)O.
What is the InChIKey of 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is XSJVZPPFIJYUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c1-9(2)19-8-7-11(13(19)14(20)21)10-5-3-4-6-12(10)15(16,17)18/h3-9H,1-2H3,(H,20,21).
What are the key properties of 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 297.28 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 117222539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).