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

C12H22F3N3O2 — CID 111338333

IUPAC1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCCC(O)CNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-2-3-10(19)6-16-11(20)17-9-4-5-18(7-9)8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)
InChIKeyIFZDQDYLPTWQSA-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.08
Rot. Bonds6

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

1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 111338333) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID111338333
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCCC(O)CNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-2-3-10(19)6-16-11(20)17-9-4-5-18(7-9)8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)
InChIKeyIFZDQDYLPTWQSA-UHFFFAOYSA-N
XLogP1.08
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(Hydroxymethyl)pyrrolidin-3-YL]-3,3-dimethylurea
CID 71836734
3-[1-(Cyclopentylmethyl)pyrrolidin-3-yl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 75477669
1-[(1-cyclohexylpyrrolidin-2-yl)methyl]-3-[(2S)-2-hydroxypropyl]urea
CID 121535979
(2S,4S)-4-fluoro-2-(hydroxymethyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 132289380
1-(4-Hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48916094
1-(2-Hydroxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49117434
1-(2-Ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134287
1-(1-Hydroxypropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134507
1-(1-Hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134901
N-(3-methoxypropyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 53625376
N-(2-methoxyethyl)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 56793078
1-[1-(2-Hydroxybutyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
CID 75444529

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 111338333) is 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CCCC(O)CNC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is IFZDQDYLPTWQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-2-3-10(19)6-16-11(20)17-9-4-5-18(7-9)8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20).
What are the key properties of 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 297.32 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 111338333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).