3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea

C11H12FN3O — CID 78925778

IUPAC3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H12FN3O/c1-3-15(2)11(16)14-9-4-5-10(12)8(6-9)7-13/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyWOXNEQDWRFLBRV-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.18
Rot. Bonds2

About 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea

3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea (PubChem CID 78925778) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
PubChem CID78925778
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H12FN3O/c1-3-15(2)11(16)14-9-4-5-10(12)8(6-9)7-13/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyWOXNEQDWRFLBRV-UHFFFAOYSA-N
XLogP2.18
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-cyano-4-fluorophenyl)-1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]urea
CID 95767577
methyl 4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoate
CID 71969096
N-(3-cyano-4-fluorophenyl)but-2-enamide
CID 78925603
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
CID 79160236
2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
CID 62855843
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 107781579
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
2-(4-chlorophenyl)-N-(3-cyano-4-fluorophenyl)acetamide
CID 62316311

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea (CID 78925778) is 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea is CCN(C)C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea?
The InChIKey is WOXNEQDWRFLBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-3-15(2)11(16)14-9-4-5-10(12)8(6-9)7-13/h4-6H,3H2,1-2H3,(H,14,16).
What are the key properties of 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea?
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea has a molecular weight of 221.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea is sourced from PubChem (CID 78925778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).