1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea

C16H21F3N2O3 — CID 38885386

IUPAC1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea
SMILESCOc1ccc(NC(=O)N[C@H]2CCC[C@@H](OCC(F)(F)F)C2)cc1
InChIInChI=1S/C16H21F3N2O3/c1-23-13-7-5-11(6-8-13)20-15(22)21-12-3-2-4-14(9-12)24-10-16(17,18)19/h5-8,12,14H,2-4,9-10H2,1H3,(H2,20,21,22)/t12-,14+/m0/s1
InChIKeyOVLVATYALMXLDV-GXTWGEPZSA-N
MW346.35 g/mol
LogP3.71
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea

1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea (PubChem CID 38885386) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea
PubChem CID38885386
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea
SMILESCOc1ccc(NC(=O)N[C@H]2CCC[C@@H](OCC(F)(F)F)C2)cc1
InChIInChI=1S/C16H21F3N2O3/c1-23-13-7-5-11(6-8-13)20-15(22)21-12-3-2-4-14(9-12)24-10-16(17,18)19/h5-8,12,14H,2-4,9-10H2,1H3,(H2,20,21,22)/t12-,14+/m0/s1
InChIKeyOVLVATYALMXLDV-GXTWGEPZSA-N
XLogP3.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea (CID 38885386) is 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea is COc1ccc(NC(=O)N[C@H]2CCC[C@@H](OCC(F)(F)F)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea?
The InChIKey is OVLVATYALMXLDV-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-23-13-7-5-11(6-8-13)20-15(22)21-12-3-2-4-14(9-12)24-10-16(17,18)19/h5-8,12,14H,2-4,9-10H2,1H3,(H2,20,21,22)/t12-,14+/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea?
1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea has a molecular weight of 346.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]urea is sourced from PubChem (CID 38885386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).