methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate

C14H11F3N2O3 — CID 102575756

IUPACmethyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O3/c1-22-12(20)11-7-4-8-19(11)10-6-3-2-5-9(10)18-13(21)14(15,16)17/h2-8H,1H3,(H,18,21)
InChIKeyMFTWWGUPZMTGFP-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.76
Rot. Bonds3

About methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate

methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate (PubChem CID 102575756) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate
PubChem CID102575756
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Namemethyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O3/c1-22-12(20)11-7-4-8-19(11)10-6-3-2-5-9(10)18-13(21)14(15,16)17/h2-8H,1H3,(H,18,21)
InChIKeyMFTWWGUPZMTGFP-UHFFFAOYSA-N
XLogP2.76
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate (CID 102575756) is methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate?
The InChIKey is MFTWWGUPZMTGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-22-12(20)11-7-4-8-19(11)10-6-3-2-5-9(10)18-13(21)14(15,16)17/h2-8H,1H3,(H,18,21).
What are the key properties of methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate?
methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate has a molecular weight of 312.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 102575756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).