1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea

C16H14FN3O — CID 78839682

IUPAC1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C16H14FN3O/c1-20(11-12-5-3-2-4-6-12)16(21)19-15-8-7-14(17)9-13(15)10-18/h2-9H,11H2,1H3,(H,19,21)
InChIKeyQBYJMNNGIQAHOX-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.36
Rot. Bonds3

About 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea

1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea (PubChem CID 78839682) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
PubChem CID78839682
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C16H14FN3O/c1-20(11-12-5-3-2-4-6-12)16(21)19-15-8-7-14(17)9-13(15)10-18/h2-9H,11H2,1H3,(H,19,21)
InChIKeyQBYJMNNGIQAHOX-UHFFFAOYSA-N
XLogP3.36
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 78839739
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
3-(2-cyano-4-fluorophenyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylurea
CID 78839338
N-(2-cyano-4-fluorophenyl)-4-phenylbutanamide
CID 79954684
(2S)-2-amino-N-(2-cyano-4-fluorophenyl)-3-phenylpropanamide
CID 82682946
3-(2-cyano-4-fluorophenyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 78839337
3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82683480
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
1-benzyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 108988864
1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
CID 78896423
N-(2-cyano-4-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 79955008

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea (CID 78839682) is 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea is CN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea?
The InChIKey is QBYJMNNGIQAHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-20(11-12-5-3-2-4-6-12)16(21)19-15-8-7-14(17)9-13(15)10-18/h2-9H,11H2,1H3,(H,19,21).
What are the key properties of 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea?
1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea has a molecular weight of 283.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 78839682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).