1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine

C13H19F2N3 — CID 112751838

IUPAC1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(c2cc(F)c(F)cc2N)CC1N(C)C
InChIInChI=1S/C13H19F2N3/c1-8-6-18(7-13(8)17(2)3)12-5-10(15)9(14)4-11(12)16/h4-5,8,13H,6-7,16H2,1-3H3
InChIKeyARFCIOGIPQSONJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.93
Rot. Bonds2

About 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine

1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 112751838) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID112751838
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(c2cc(F)c(F)cc2N)CC1N(C)C
InChIInChI=1S/C13H19F2N3/c1-8-6-18(7-13(8)17(2)3)12-5-10(15)9(14)4-11(12)16/h4-5,8,13H,6-7,16H2,1-3H3
InChIKeyARFCIOGIPQSONJ-UHFFFAOYSA-N
XLogP1.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine (CID 112751838) is 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(c2cc(F)c(F)cc2N)CC1N(C)C.
What is the InChIKey of 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is ARFCIOGIPQSONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-8-6-18(7-13(8)17(2)3)12-5-10(15)9(14)4-11(12)16/h4-5,8,13H,6-7,16H2,1-3H3.
What are the key properties of 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 255.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 112751838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).