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

C7H12F3N3O — CID 71015507

IUPAC1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea
SMILESNC(=O)N(C1CCNC1)C(F)(F)CF
InChIInChI=1S/C7H12F3N3O/c8-4-7(9,10)13(6(11)14)5-1-2-12-3-5/h5,12H,1-4H2,(H2,11,14)
InChIKeyRIJDEWNMBKMVNF-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.29
Rot. Bonds3

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

1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea (PubChem CID 71015507) has the molecular formula C7H12F3N3O and a molecular weight of 211.19 g/mol. Its IUPAC name is 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea
PubChem CID71015507
Molecular FormulaC7H12F3N3O
Molecular Weight211.19 g/mol
Exact Mass211.09
IUPAC Name1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea
SMILESNC(=O)N(C1CCNC1)C(F)(F)CF
InChIInChI=1S/C7H12F3N3O/c8-4-7(9,10)13(6(11)14)5-1-2-12-3-5/h5,12H,1-4H2,(H2,11,14)
InChIKeyRIJDEWNMBKMVNF-UHFFFAOYSA-N
XLogP0.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-N-pyrrolidin-3-ylcyclopropanecarboxamide
CID 60806195
4,4,4-trifluoro-2-pyrrolidin-3-ylbutanamide
CID 70984536
N-methyl-N-pyrrolidin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 156620205
(3R)-N-methyl-N-(trifluoromethyl)pyrrolidin-3-amine
CID 71646706
N-methyl-N-pyrrolidin-3-ylpropanamide
CID 60807525
tert-butyl N-(2-fluoroethyl)-N-[(3R)-pyrrolidin-3-yl]carbamate
CID 87304052
2-[(4-fluorophenyl)sulfonyl-pyrrolidin-3-ylamino]acetamide
CID 60806186
N'-propyl-N'-pyrrolidin-3-ylpropanediamide
CID 119533204
ethyl N-ethyl-N-pyrrolidin-3-ylcarbamate
CID 60805526
methane;(3R)-N-methyl-N-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 157275327
methyl-[(3S)-pyrrolidin-3-yl]carbamic acid
CID 66936290
ethyl N-tert-butyl-N-[(3R)-piperidin-3-yl]carbamate
CID 140758794

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea?
The IUPAC name of 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea (CID 71015507) is 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea.
What is the SMILES notation for 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea?
The canonical SMILES for 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea is NC(=O)N(C1CCNC1)C(F)(F)CF.
What is the InChIKey of 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea?
The InChIKey is RIJDEWNMBKMVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O/c8-4-7(9,10)13(6(11)14)5-1-2-12-3-5/h5,12H,1-4H2,(H2,11,14).
What are the key properties of 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea?
1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea has a molecular weight of 211.19 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-3-yl-1-(1,1,2-trifluoroethyl)urea is sourced from PubChem (CID 71015507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).