4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid

C12H7ClF3NO3 — CID 114603671

IUPAC4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H7ClF3NO3/c13-7-4-10(11(18)19)17(6-7)8-2-1-3-9(5-8)20-12(14,15)16/h1-6H,(H,18,19)
InChIKeyNDCIBKWQBQUEQC-UHFFFAOYSA-N
MW305.64 g/mol
LogP3.73
Rot. Bonds3

About 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid

4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid (PubChem CID 114603671) has the molecular formula C12H7ClF3NO3 and a molecular weight of 305.64 g/mol. Its IUPAC name is 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid
PubChem CID114603671
Molecular FormulaC12H7ClF3NO3
Molecular Weight305.64 g/mol
Exact Mass305.01
IUPAC Name4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H7ClF3NO3/c13-7-4-10(11(18)19)17(6-7)8-2-1-3-9(5-8)20-12(14,15)16/h1-6H,(H,18,19)
InChIKeyNDCIBKWQBQUEQC-UHFFFAOYSA-N
XLogP3.73
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[3-(trifluoromethoxy)phenyl]pyrrole
CID 70285773
4-chloro-1-(2-chlorophenyl)pyrrole-2-carboxylic acid
CID 114603238
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole
CID 122241334
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
CID 114603577
4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 114605979
N-[(4-chlorophenyl)methyl]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazole-4-carboxamide
CID 46102829
2-chloro-1-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105192
2-methyl-1-[3-(trifluoromethoxy)phenyl]imidazole
CID 173241716
2-[2-chloro-5-[3-(trifluoromethoxy)phenyl]phenyl]-2-hydroxyacetic acid
CID 118807477
2-chloro-1-piperidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid (CID 114603671) is 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is NDCIBKWQBQUEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO3/c13-7-4-10(11(18)19)17(6-7)8-2-1-3-9(5-8)20-12(14,15)16/h1-6H,(H,18,19).
What are the key properties of 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid?
4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 305.64 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).