1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

C15H21F3N2O3 — CID 94819665

IUPAC1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCOCc1cccc(CNC(=O)N[C@H](C)COCC(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O3/c1-11(8-23-10-15(16,17)18)20-14(21)19-7-12-4-3-5-13(6-12)9-22-2/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyVAJFIEDQZVQHSQ-LLVKDONJSA-N
MW334.34 g/mol
LogP2.60
Rot. Bonds8

About 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (PubChem CID 94819665) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
PubChem CID94819665
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCOCc1cccc(CNC(=O)N[C@H](C)COCC(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O3/c1-11(8-23-10-15(16,17)18)20-14(21)19-7-12-4-3-5-13(6-12)9-22-2/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyVAJFIEDQZVQHSQ-LLVKDONJSA-N
XLogP2.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea with MolForge

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Related Compounds

1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 51096021
1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 60595540
2-amino-3-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993277
2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid
CID 122066448
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857914
1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 111338038
4,4,4-trifluoro-N-[[3-(methoxymethyl)phenyl]methyl]butan-2-amine
CID 103777686
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 107904710
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]urea
CID 100840376
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
1-(4-hydroxy-3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111454340

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The IUPAC name of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (CID 94819665) is 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.
What is the SMILES notation for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The canonical SMILES for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is COCc1cccc(CNC(=O)N[C@H](C)COCC(F)(F)F)c1.
What is the InChIKey of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The InChIKey is VAJFIEDQZVQHSQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-11(8-23-10-15(16,17)18)20-14(21)19-7-12-4-3-5-13(6-12)9-22-2/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21)/t11-/m1/s1.
What are the key properties of 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea has a molecular weight of 334.34 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is sourced from PubChem (CID 94819665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).