1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea

C8H14F3N3O — CID 47376438

IUPAC1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN1CCC(NC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O/c1-14-3-2-6(4-14)13-7(15)12-5-8(9,10)11/h6H,2-5H2,1H3,(H2,12,13,15)
InChIKeyFGJYEHCYXATBNW-UHFFFAOYSA-N
MW225.21 g/mol
LogP0.55
Rot. Bonds2

About 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47376438) has the molecular formula C8H14F3N3O and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID47376438
Molecular FormulaC8H14F3N3O
Molecular Weight225.21 g/mol
Exact Mass225.11
IUPAC Name1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN1CCC(NC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O/c1-14-3-2-6(4-14)13-7(15)12-5-8(9,10)11/h6H,2-5H2,1H3,(H2,12,13,15)
InChIKeyFGJYEHCYXATBNW-UHFFFAOYSA-N
XLogP0.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 47376438) is 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea is CN1CCC(NC(=O)NCC(F)(F)F)C1.
What is the InChIKey of 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FGJYEHCYXATBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O/c1-14-3-2-6(4-14)13-7(15)12-5-8(9,10)11/h6H,2-5H2,1H3,(H2,12,13,15).
What are the key properties of 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 225.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47376438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).