2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid

C15H11ClF3NO3 — CID 21411901

IUPAC2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)cc(Cl)c1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11ClF3NO3/c1-20-10(7-12(21)22)6-11(16)13(20)14(23)8-2-4-9(5-3-8)15(17,18)19/h2-6H,7H2,1H3,(H,21,22)
InChIKeyHTPAVORBAMTELE-UHFFFAOYSA-N
MW345.70 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid

2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid (PubChem CID 21411901) has the molecular formula C15H11ClF3NO3 and a molecular weight of 345.70 g/mol. Its IUPAC name is 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
PubChem CID21411901
Molecular FormulaC15H11ClF3NO3
Molecular Weight345.70 g/mol
Exact Mass345.04
IUPAC Name2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)cc(Cl)c1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11ClF3NO3/c1-20-10(7-12(21)22)6-11(16)13(20)14(23)8-2-4-9(5-3-8)15(17,18)19/h2-6H,7H2,1H3,(H,21,22)
InChIKeyHTPAVORBAMTELE-UHFFFAOYSA-N
XLogP3.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411978
[5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 173254979
(4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 115809281
2-[5-(4-bromobenzoyl)-4-chloro-1-propylpyrrol-2-yl]acetic acid
CID 21411827
2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid
CID 54424803
(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 57229861
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
(3,5-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970678
2-[3-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
CID 43671539
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
2-(2-chloro-4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 106865778
CID 161391832
CID 161391832

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid (CID 21411901) is 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid is Cn1c(CC(=O)O)cc(Cl)c1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid?
The InChIKey is HTPAVORBAMTELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3/c1-20-10(7-12(21)22)6-11(16)13(20)14(23)8-2-4-9(5-3-8)15(17,18)19/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid?
2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid has a molecular weight of 345.70 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 21411901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).