3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea

C14H16F3N3O — CID 51100896

IUPAC3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
SMILESCCN(CCC(F)(F)F)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C14H16F3N3O/c1-2-20(7-6-14(15,16)17)13(21)19-10-12-5-3-4-11(8-12)9-18/h3-5,8H,2,6-7,10H2,1H3,(H,19,21)
InChIKeyAKQGKDIOYJIHFR-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.04
Rot. Bonds5

About 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea

3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea (PubChem CID 51100896) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
PubChem CID51100896
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
SMILESCCN(CCC(F)(F)F)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C14H16F3N3O/c1-2-20(7-6-14(15,16)17)13(21)19-10-12-5-3-4-11(8-12)9-18/h3-5,8H,2,6-7,10H2,1H3,(H,19,21)
InChIKeyAKQGKDIOYJIHFR-UHFFFAOYSA-N
XLogP3.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
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CID 54934968
3-[(3-cyanophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424158
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
2-cyano-N-[(3-cyanophenyl)methyl]-2-propylpentanamide
CID 62312629
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472226
N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158626969
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55629712
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea (CID 51100896) is 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea is CCN(CCC(F)(F)F)C(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is AKQGKDIOYJIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-2-20(7-6-14(15,16)17)13(21)19-10-12-5-3-4-11(8-12)9-18/h3-5,8H,2,6-7,10H2,1H3,(H,19,21).
What are the key properties of 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea?
3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 299.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 51100896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).