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

C11H20F3N3O2 — CID 49134901

IUPAC1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCC(CO)NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H20F3N3O2/c1-2-8(6-18)15-10(19)16-9-3-4-17(5-9)7-11(12,13)14/h8-9,18H,2-7H2,1H3,(H2,15,16,19)
InChIKeyTVQPWBKSHRTXJK-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.69
Rot. Bonds5

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

1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 49134901) has the molecular formula C11H20F3N3O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID49134901
Molecular FormulaC11H20F3N3O2
Molecular Weight283.29 g/mol
Exact Mass283.15
IUPAC Name1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCC(CO)NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H20F3N3O2/c1-2-8(6-18)15-10(19)16-9-3-4-17(5-9)7-11(12,13)14/h8-9,18H,2-7H2,1H3,(H2,15,16,19)
InChIKeyTVQPWBKSHRTXJK-UHFFFAOYSA-N
XLogP0.69
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.69
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
1-Ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea
CID 175926153
1-Ethyl-3-[3,3,3-trifluoro-2-[2-hydroxyethyl(methyl)amino]propyl]urea
CID 175926185
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-(2,2,2-Trifluoroethoxy)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 56209602
1-(2-Methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 60605131
1-(3-Methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 60605150
4-(Hydroxymethyl)-5-(trifluoromethyl)imidazolidin-2-one
CID 84073160
4-(Hydroxymethyl)-1-methyl-5-(trifluoromethyl)imidazolidin-2-one
CID 84073183
1-(2-methoxyethyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 94744591

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 49134901) is 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CCC(CO)NC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is TVQPWBKSHRTXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2/c1-2-8(6-18)15-10(19)16-9-3-4-17(5-9)7-11(12,13)14/h8-9,18H,2-7H2,1H3,(H2,15,16,19).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 283.29 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 49134901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).