1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea

C9H15F3N2O2 — CID 99577734

IUPAC1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCONC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O2/c1-16-14-8(15)13-7-4-2-3-6(5-7)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,14,15)/t6-,7+/m1/s1
InChIKeyCUFKSRWWPCNTGK-RQJHMYQMSA-N
MW240.22 g/mol
LogP1.97
Rot. Bonds2

About 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea

1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 99577734) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID99577734
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCONC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O2/c1-16-14-8(15)13-7-4-2-3-6(5-7)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,14,15)/t6-,7+/m1/s1
InChIKeyCUFKSRWWPCNTGK-RQJHMYQMSA-N
XLogP1.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea (CID 99577734) is 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea is CONC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is CUFKSRWWPCNTGK-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-16-14-8(15)13-7-4-2-3-6(5-7)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,14,15)/t6-,7+/m1/s1.
What are the key properties of 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 240.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 99577734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).