1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C12H22F3N3O2 — CID 110896434

IUPAC1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCN(CCO)C(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-2-18(5-6-19)11(20)16-7-10-3-4-17(8-10)9-12(13,14)15/h10,19H,2-9H2,1H3,(H,16,20)
InChIKeyZXCUFYIBDNDTCR-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.89
Rot. Bonds6

About 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 110896434) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID110896434
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCN(CCO)C(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-2-18(5-6-19)11(20)16-7-10-3-4-17(8-10)9-12(13,14)15/h10,19H,2-9H2,1H3,(H,16,20)
InChIKeyZXCUFYIBDNDTCR-UHFFFAOYSA-N
XLogP0.89
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 110896434) is 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CCN(CCO)C(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ZXCUFYIBDNDTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-2-18(5-6-19)11(20)16-7-10-3-4-17(8-10)9-12(13,14)15/h10,19H,2-9H2,1H3,(H,16,20).
What are the key properties of 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 297.32 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(2-hydroxyethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 110896434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).