2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine

C13H13F3N2 — CID 79090911

IUPAC2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine
SMILESCc1ccc(C)n1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H13F3N2/c1-8-3-4-9(2)18(8)17-7-10-5-11(14)13(16)12(15)6-10/h3-6,17H,7H2,1-2H3
InChIKeyYWOOTUCTTBMINY-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.27
Rot. Bonds3

About 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine

2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine (PubChem CID 79090911) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine.

Molecular Properties

Compound Name2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine
PubChem CID79090911
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine
SMILESCc1ccc(C)n1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H13F3N2/c1-8-3-4-9(2)18(8)17-7-10-5-11(14)13(16)12(15)6-10/h3-6,17H,7H2,1-2H3
InChIKeyYWOOTUCTTBMINY-UHFFFAOYSA-N
XLogP3.27
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine?
The IUPAC name of 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine (CID 79090911) is 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine.
What is the SMILES notation for 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine?
The canonical SMILES for 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine is Cc1ccc(C)n1NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine?
The InChIKey is YWOOTUCTTBMINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c1-8-3-4-9(2)18(8)17-7-10-5-11(14)13(16)12(15)6-10/h3-6,17H,7H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine?
2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine has a molecular weight of 254.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrrol-1-amine is sourced from PubChem (CID 79090911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).