1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C20H21F3N2O3 — CID 126781918

IUPAC1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(COCC(F)(F)F)c1)NC1COc2ccccc2C1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)13-27-11-15-5-3-4-14(8-15)10-24-19(26)25-17-9-16-6-1-2-7-18(16)28-12-17/h1-8,17H,9-13H2,(H2,24,25,26)
InChIKeySHIJQSOSPQGKJB-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.57
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 126781918) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID126781918
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(COCC(F)(F)F)c1)NC1COc2ccccc2C1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)13-27-11-15-5-3-4-14(8-15)10-24-19(26)25-17-9-16-6-1-2-7-18(16)28-12-17/h1-8,17H,9-13H2,(H2,24,25,26)
InChIKeySHIJQSOSPQGKJB-UHFFFAOYSA-N
XLogP3.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane
CID 171787435
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(3-ethylphenyl)urea
CID 92713540
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 36965311
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441675
6-methyl-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 75389888
2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid
CID 122066448
1-(8-methyl-3,4-dihydro-2H-chromen-3-yl)-3-[[3-(3-methylphenyl)phenyl]methyl]urea
CID 154851015
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
CID 92765158
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(4-fluorophenyl)urea
CID 92713508

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 126781918) is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is O=C(NCc1cccc(COCC(F)(F)F)c1)NC1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is SHIJQSOSPQGKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)13-27-11-15-5-3-4-14(8-15)10-24-19(26)25-17-9-16-6-1-2-7-18(16)28-12-17/h1-8,17H,9-13H2,(H2,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 394.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 126781918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).