methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate

C14H13F3N2O2 — CID 138965102

IUPACmethyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(N)c(C(F)(F)F)n1C
InChIInChI=1S/C14H13F3N2O2/c1-19-11(13(20)21-2)9(8-6-4-3-5-7-8)10(18)12(19)14(15,16)17/h3-7H,18H2,1-2H3
InChIKeyPRYXFUGANHWLSZ-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.08
Rot. Bonds2

About methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate

methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 138965102) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID138965102
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Namemethyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(N)c(C(F)(F)F)n1C
InChIInChI=1S/C14H13F3N2O2/c1-19-11(13(20)21-2)9(8-6-4-3-5-7-8)10(18)12(19)14(15,16)17/h3-7H,18H2,1-2H3
InChIKeyPRYXFUGANHWLSZ-UHFFFAOYSA-N
XLogP3.08
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate (CID 138965102) is methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate is COC(=O)c1c(-c2ccccc2)c(N)c(C(F)(F)F)n1C.
What is the InChIKey of methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is PRYXFUGANHWLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-19-11(13(20)21-2)9(8-6-4-3-5-7-8)10(18)12(19)14(15,16)17/h3-7H,18H2,1-2H3.
What are the key properties of methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate?
methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 138965102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).