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

C9H16F3N3O — CID 104972347

IUPAC1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC[C@@H]1CCCN1)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)6-15-8(16)14-5-3-7-2-1-4-13-7/h7,13H,1-6H2,(H2,14,15,16)/t7-/m0/s1
InChIKeyVMYPLYJKESMYPY-ZETCQYMHSA-N
MW239.24 g/mol
LogP0.99
Rot. Bonds4

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

1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104972347) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID104972347
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC[C@@H]1CCCN1)NCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)6-15-8(16)14-5-3-7-2-1-4-13-7/h7,13H,1-6H2,(H2,14,15,16)/t7-/m0/s1
InChIKeyVMYPLYJKESMYPY-ZETCQYMHSA-N
XLogP0.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 104972347) is 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC[C@@H]1CCCN1)NCC(F)(F)F.
What is the InChIKey of 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VMYPLYJKESMYPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16F3N3O/c10-9(11,12)6-15-8(16)14-5-3-7-2-1-4-13-7/h7,13H,1-6H2,(H2,14,15,16)/t7-/m0/s1.
What are the key properties of 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 239.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104972347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).