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

C13H22F3N3O2 — CID 110933388

IUPAC1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCN(CC(F)(F)F)C1)NC1CCCCC1O
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)8-19-6-5-9(7-19)17-12(21)18-10-3-1-2-4-11(10)20/h9-11,20H,1-8H2,(H2,17,18,21)
InChIKeyLSAQENCBFMXZQL-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.23
Rot. Bonds3

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

1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 110933388) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID110933388
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCN(CC(F)(F)F)C1)NC1CCCCC1O
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)8-19-6-5-9(7-19)17-12(21)18-10-3-1-2-4-11(10)20/h9-11,20H,1-8H2,(H2,17,18,21)
InChIKeyLSAQENCBFMXZQL-UHFFFAOYSA-N
XLogP1.23
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 110933388) is 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NC1CCN(CC(F)(F)F)C1)NC1CCCCC1O.
What is the InChIKey of 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is LSAQENCBFMXZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c14-13(15,16)8-19-6-5-9(7-19)17-12(21)18-10-3-1-2-4-11(10)20/h9-11,20H,1-8H2,(H2,17,18,21).
What are the key properties of 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 309.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 110933388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).