1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C18H19F3N2O2 — CID 24664664

IUPAC1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O2/c19-18(20,21)13-25-12-16-8-6-15(7-9-16)11-23-17(24)22-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,22,23,24)
InChIKeyWEWXWGCRSRCJLN-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.76
Rot. Bonds7

About 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 24664664) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID24664664
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O2/c19-18(20,21)13-25-12-16-8-6-15(7-9-16)11-23-17(24)22-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,22,23,24)
InChIKeyWEWXWGCRSRCJLN-UHFFFAOYSA-N
XLogP3.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
1-[(2-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24612899
2-anilino-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide;hydrochloride
CID 119699219
1-(4-methylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 17486584
3-amino-2-methyl-3-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 119699216
N-[2-oxo-1-phenyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]ethyl]benzamide
CID 55502593
2-(1-hydroxycyclopentyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 111430375
1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24650999
2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111857756
1-[(4-fluorophenyl)methyl]-3-(3-phenylmethoxypropyl)urea
CID 38212673
2-(2,4-dichlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 16582112
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 24664664) is 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is WEWXWGCRSRCJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c19-18(20,21)13-25-12-16-8-6-15(7-9-16)11-23-17(24)22-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,22,23,24).
What are the key properties of 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 352.36 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 24664664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).