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

C12H22F3N3O2 — CID 111454989

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

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

1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 111454989) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID111454989
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCC(CCO)NC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H22F3N3O2/c1-2-9(4-6-19)16-11(20)17-10-3-5-18(7-10)8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)
InChIKeyJKCOHFWNVPLRPZ-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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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 111454989) is 1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CCC(CCO)NC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is JKCOHFWNVPLRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-2-9(4-6-19)16-11(20)17-10-3-5-18(7-10)8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20).
What are the key properties of 1-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(1-hydroxypentan-3-yl)-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-(1-hydroxypentan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 111454989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).