1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C13H22F3N3O2 — CID 48916094

IUPAC1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCC(O)CC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)8-19-6-5-10(7-19)18-12(21)17-9-1-3-11(20)4-2-9/h9-11,20H,1-8H2,(H2,17,18,21)
InChIKeyKUSVBRJXTRQLOX-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.23
Rot. Bonds3

About 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 48916094) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID48916094
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCC(O)CC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)8-19-6-5-10(7-19)18-12(21)17-9-1-3-11(20)4-2-9/h9-11,20H,1-8H2,(H2,17,18,21)
InChIKeyKUSVBRJXTRQLOX-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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Related Compounds

1-(4-Hydroxycyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 47217842
1-(4-Hydroxycyclohexyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]urea
CID 84583863
4-(2,2-difluoroethyl)-3-ethyl-N-(4-hydroxycyclohexyl)piperazine-1-carboxamide
CID 109912071
2-(2-hydroxyethyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 109979267
3-(4-Hydroxycyclohexyl)-1-methyl-1-(3,3,3-trifluoropropyl)urea
CID 110903664
1-(2-Hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 110933388
N-(4-hydroxycyclohexyl)-4-(2,2,3,3-tetrafluoropropyl)piperazine-1-carboxamide
CID 111335675
1-(2-Hydroxypentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 111338333
1-(4-Hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 111454990
1-[(3-Hydroxycyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 111505503
N-(4-hydroxycyclohexyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 111793424
1-Cyclohexyl-3-(4-hydroxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea
CID 111970189

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 48916094) is 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NC1CCC(O)CC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is KUSVBRJXTRQLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c14-13(15,16)8-19-6-5-10(7-19)18-12(21)17-9-1-3-11(20)4-2-9/h9-11,20H,1-8H2,(H2,17,18,21).
What are the key properties of 1-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(4-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-(4-hydroxycyclohexyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 48916094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).