1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea

C14H25F3N2O3 — CID 99846542

IUPAC1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
SMILESC[C@@H]1CCCC[C@H]1OCCNC(=O)NCC[C@@H](O)C(F)(F)F
InChIInChI=1S/C14H25F3N2O3/c1-10-4-2-3-5-11(10)22-9-8-19-13(21)18-7-6-12(20)14(15,16)17/h10-12,20H,2-9H2,1H3,(H2,18,19,21)/t10-,11-,12-/m1/s1
InChIKeyCHSAIKGGTKNOQM-IJLUTSLNSA-N
MW326.36 g/mol
LogP2.19
Rot. Bonds7

About 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea

1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea (PubChem CID 99846542) has the molecular formula C14H25F3N2O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea.

Molecular Properties

Compound Name1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
PubChem CID99846542
Molecular FormulaC14H25F3N2O3
Molecular Weight326.36 g/mol
Exact Mass326.18
IUPAC Name1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea
SMILESC[C@@H]1CCCC[C@H]1OCCNC(=O)NCC[C@@H](O)C(F)(F)F
InChIInChI=1S/C14H25F3N2O3/c1-10-4-2-3-5-11(10)22-9-8-19-13(21)18-7-6-12(20)14(15,16)17/h10-12,20H,2-9H2,1H3,(H2,18,19,21)/t10-,11-,12-/m1/s1
InChIKeyCHSAIKGGTKNOQM-IJLUTSLNSA-N
XLogP2.19
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea with MolForge

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Related Compounds

1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
2,2-dimethyl-3-[2-[(1R,2R)-2-methylcyclohexyl]oxyethylcarbamoylamino]propanamide
CID 95573643
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylcyclohexyl)oxyethyl]butanamide;hydrochloride
CID 119723107
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 99846608
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657662
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 97352901
2-amino-N-[2-(2-methylcyclohexyl)oxyethyl]-2-(oxan-4-yl)acetamide
CID 120787402
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
N-[2-(2-methylcyclohexyl)oxyethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 47036325
4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672702

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The IUPAC name of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea (CID 99846542) is 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea.
What is the SMILES notation for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The canonical SMILES for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea is C[C@@H]1CCCC[C@H]1OCCNC(=O)NCC[C@@H](O)C(F)(F)F.
What is the InChIKey of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea?
The InChIKey is CHSAIKGGTKNOQM-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H25F3N2O3/c1-10-4-2-3-5-11(10)22-9-8-19-13(21)18-7-6-12(20)14(15,16)17/h10-12,20H,2-9H2,1H3,(H2,18,19,21)/t10-,11-,12-/m1/s1.
What are the key properties of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea?
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea has a molecular weight of 326.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]urea is sourced from PubChem (CID 99846542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).