3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid

C12H8F3NO3 — CID 54372730

IUPAC3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)7-1-3-8(4-2-7)19-9-5-6-16-10(9)11(17)18/h1-6,16H,(H,17,18)
InChIKeyUUIVRPAXKVOMCH-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.52
Rot. Bonds3

About 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid

3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid (PubChem CID 54372730) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid
PubChem CID54372730
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]ccc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)7-1-3-8(4-2-7)19-9-5-6-16-10(9)11(17)18/h1-6,16H,(H,17,18)
InChIKeyUUIVRPAXKVOMCH-UHFFFAOYSA-N
XLogP3.52
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-1-(1H-pyrrol-2-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 137646415
ethyl 4-methyl-3-phenylmethoxy-1H-pyrrole-2-carboxylate
CID 134973590
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(difluoromethoxy)benzoate
CID 2418086
(4-fluorophenyl) 1H-pyrrole-2-carboxylate
CID 137320425
3-[(4-Fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 18758414
3-[(3,4-Difluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 18758421
3-[3-(Trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 22118241
3-[Fluoro(phenyl)methoxy]pyridine-2-carboxylic acid
CID 22923850
3-[[3-(Trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylic acid
CID 22923870
3-[[4-(2,2,2-Trifluoroethoxy)phenyl]methoxy]pyridine-2-carboxylic acid
CID 22923883
3-[[4-(Trifluoromethoxy)phenyl]methoxy]pyridine-2-carboxylic acid
CID 22923886
3-[[4-(Trifluoromethyl)phenyl]methoxy]pyridine-2-carboxylic acid
CID 22923901

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid (CID 54372730) is 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid is O=C(O)c1[nH]ccc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid?
The InChIKey is UUIVRPAXKVOMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)7-1-3-8(4-2-7)19-9-5-6-16-10(9)11(17)18/h1-6,16H,(H,17,18).
What are the key properties of 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid?
3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 54372730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).