1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

C9H16F3N3O — CID 106613164

IUPAC1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CC1CCCN1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-15(5-7-3-2-4-13-7)8(16)14-6-9(10,11)12/h7,13H,2-6H2,1H3,(H,14,16)
InChIKeyNZNYDUGQSFZHMK-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.94
Rot. Bonds3

About 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 106613164) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID106613164
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CC1CCCN1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-15(5-7-3-2-4-13-7)8(16)14-6-9(10,11)12/h7,13H,2-6H2,1H3,(H,14,16)
InChIKeyNZNYDUGQSFZHMK-UHFFFAOYSA-N
XLogP0.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 106613164) is 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is CN(CC1CCCN1)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NZNYDUGQSFZHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-15(5-7-3-2-4-13-7)8(16)14-6-9(10,11)12/h7,13H,2-6H2,1H3,(H,14,16).
What are the key properties of 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 239.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(pyrrolidin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 106613164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).