1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

C13H23F3N2O3 — CID 111504669

IUPAC1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-12(8-19)5-2-4-10(12)18-11(20)17-6-3-7-21-9-13(14,15)16/h10,19H,2-9H2,1H3,(H2,17,18,20)
InChIKeyUDHAELFNZLHDIM-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.81
Rot. Bonds7

About 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (PubChem CID 111504669) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
PubChem CID111504669
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-12(8-19)5-2-4-10(12)18-11(20)17-6-3-7-21-9-13(14,15)16/h10,19H,2-9H2,1H3,(H2,17,18,20)
InChIKeyUDHAELFNZLHDIM-UHFFFAOYSA-N
XLogP1.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[2-(3-methylbutoxy)ethyl]urea
CID 111505389
1-(2-cycloheptyloxyethyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111506485
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111504256
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(3-phenylpropyl)urea
CID 111503849
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2-methoxy-2-methylpropyl)urea
CID 111508607
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2-phenylmethoxyethyl)urea
CID 111619157
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 111504183
1-[2-(2,4-difluorophenoxy)ethyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111506035
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111472755
1-(2,2-dimethylcyclopentyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111841148
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111504886
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 111504406

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (CID 111504669) is 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is CC1(CO)CCCC1NC(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The InChIKey is UDHAELFNZLHDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-12(8-19)5-2-4-10(12)18-11(20)17-6-3-7-21-9-13(14,15)16/h10,19H,2-9H2,1H3,(H2,17,18,20).
What are the key properties of 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea has a molecular weight of 312.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is sourced from PubChem (CID 111504669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).