1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea

C17H14F3N3O2 — CID 86988095

IUPAC1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCN(Cc1cccc(C#N)c1)C(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H14F3N3O2/c1-23(11-13-6-4-5-12(9-13)10-21)16(24)22-14-7-2-3-8-15(14)25-17(18,19)20/h2-9H,11H2,1H3,(H,22,24)
InChIKeySHWIPNYZGSQLAR-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.12
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea

1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 86988095) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID86988095
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCN(Cc1cccc(C#N)c1)C(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H14F3N3O2/c1-23(11-13-6-4-5-12(9-13)10-21)16(24)22-14-7-2-3-8-15(14)25-17(18,19)20/h2-9H,11H2,1H3,(H,22,24)
InChIKeySHWIPNYZGSQLAR-UHFFFAOYSA-N
XLogP4.12
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-[2-(2,2-difluoroethoxy)phenyl]-1-methylurea
CID 71917470
3-(2-methoxyphenyl)-1-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 55570707
2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
CID 65168992
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 86986474
N-(2,6-dimethylphenyl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]acetamide
CID 55698968
1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55629712
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
1-[(3-cyanophenyl)methyl]-1-methyl-3-(5-pyridin-2-yl-1H-pyrazol-4-yl)urea
CID 71906563
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
CID 78839682

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea (CID 86988095) is 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea is CN(Cc1cccc(C#N)c1)C(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is SHWIPNYZGSQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-23(11-13-6-4-5-12(9-13)10-21)16(24)22-14-7-2-3-8-15(14)25-17(18,19)20/h2-9H,11H2,1H3,(H,22,24).
What are the key properties of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea?
1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 349.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 86988095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).