1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

C13H23F3N2O3 — CID 111504670

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESO=C(NCCCOCC(F)(F)F)NCC1CCCC(O)C1
InChIInChI=1S/C13H23F3N2O3/c14-13(15,16)9-21-6-2-5-17-12(20)18-8-10-3-1-4-11(19)7-10/h10-11,19H,1-9H2,(H2,17,18,20)
InChIKeyHQCHDUMZWUYBCU-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.81
Rot. Bonds7

About 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (PubChem CID 111504670) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
PubChem CID111504670
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESO=C(NCCCOCC(F)(F)F)NCC1CCCC(O)C1
InChIInChI=1S/C13H23F3N2O3/c14-13(15,16)9-21-6-2-5-17-12(20)18-8-10-3-1-4-11(19)7-10/h10-11,19H,1-9H2,(H2,17,18,20)
InChIKeyHQCHDUMZWUYBCU-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

3-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]cyclobutan-1-ol
CID 66006339
N-[(3-hydroxycyclopentyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103280152
1-[(3-hydroxycyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111486817
1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111506508
1-(2-cyclohexylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99858704
N-[(3-chlorocyclopentyl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106121284
1-[(3-hydroxycyclohexyl)methyl]-3-[(2-methylcyclohexyl)methyl]urea
CID 111505319
2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxamide
CID 78858799
1-[(3-hydroxycyclohexyl)methyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 111506241
1-[(3-hydroxycyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 111503910
4-ethoxy-N-[(3-hydroxycyclohexyl)methyl]butanamide
CID 103690736
N-[(3-hydroxycyclobutyl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209117

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (CID 111504670) is 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is O=C(NCCCOCC(F)(F)F)NCC1CCCC(O)C1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The InChIKey is HQCHDUMZWUYBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c14-13(15,16)9-21-6-2-5-17-12(20)18-8-10-3-1-4-11(19)7-10/h10-11,19H,1-9H2,(H2,17,18,20).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
1-[(3-hydroxycyclohexyl)methyl]-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-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is sourced from PubChem (CID 111504670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).