3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea

C14H16F3N3O — CID 51100894

IUPAC3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
SMILESCCN(CCC(F)(F)F)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C14H16F3N3O/c1-2-20(8-7-14(15,16)17)13(21)19-10-12-5-3-11(9-18)4-6-12/h3-6H,2,7-8,10H2,1H3,(H,19,21)
InChIKeyDBDMHOWUMSCPLF-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.04
Rot. Bonds5

About 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea

3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea (PubChem CID 51100894) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
PubChem CID51100894
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
SMILESCCN(CCC(F)(F)F)C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C14H16F3N3O/c1-2-20(8-7-14(15,16)17)13(21)19-10-12-5-3-11(9-18)4-6-12/h3-6H,2,7-8,10H2,1H3,(H,19,21)
InChIKeyDBDMHOWUMSCPLF-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

N-benzylpyrrolidine-1-carboxamide
CID 6459037
1-Benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 790168
1-[(4-Methylphenyl)methyl]-1,3-diazinan-2-one
CID 5076486
N-benzylpiperidine-1-carboxamide
CID 2987569
1-Benzyl-3-[(4-methylphenyl)methyl]urea
CID 2313118
Urea, (2,6-difluorobenzyl)-
CID 205282
N-(sec-butyl)-N'-(2-fluorobenzyl)urea
CID 2949724
4-methyl-N-(4-methylbenzyl)-1-piperazinecarboxamide
CID 851971
4-benzyl-N-[(4-cyanophenyl)methyl]piperazine-1-carboxamide
CID 60476275
1-Ethyl-3-[(4-fluorophenyl)methyl]urea
CID 68217434
1-Benzyl-3-methylurea
CID 250252
2,2,2-trifluoro-N-(4-methylbenzyl)acetamide
CID 3472115

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea (CID 51100894) is 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea is CCN(CCC(F)(F)F)C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is DBDMHOWUMSCPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-2-20(8-7-14(15,16)17)13(21)19-10-12-5-3-11(9-18)4-6-12/h3-6H,2,7-8,10H2,1H3,(H,19,21).
What are the key properties of 3-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea?
3-[(4-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-[(4-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 51100894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).