3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea

C11H12FN3O — CID 126793743

IUPAC3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc(C#N)c(F)c1
InChIInChI=1S/C11H12FN3O/c1-15(2)11(16)14-7-8-3-4-9(6-13)10(12)5-8/h3-5H,7H2,1-2H3,(H,14,16)
InChIKeyLTYLHVUECMEREC-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.47
Rot. Bonds2

About 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea

3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea (PubChem CID 126793743) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea
PubChem CID126793743
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc(C#N)c(F)c1
InChIInChI=1S/C11H12FN3O/c1-15(2)11(16)14-7-8-3-4-9(6-13)10(12)5-8/h3-5H,7H2,1-2H3,(H,14,16)
InChIKeyLTYLHVUECMEREC-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115593148
2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 107781579
3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea
CID 83111545
2-fluoro-4-(nitrosomethyl)benzonitrile
CID 123142497
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
3-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,1-dimethylurea
CID 83112303
3-[(3-aminophenyl)methyl]-1,1-dimethylurea
CID 79153723
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea
CID 105357649
4-cyano-3-fluoro-N-propylbenzamide
CID 91191816
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea?
The IUPAC name of 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea (CID 126793743) is 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1ccc(C#N)c(F)c1.
What is the InChIKey of 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea?
The InChIKey is LTYLHVUECMEREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-15(2)11(16)14-7-8-3-4-9(6-13)10(12)5-8/h3-5H,7H2,1-2H3,(H,14,16).
What are the key properties of 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea?
3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea has a molecular weight of 221.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea is sourced from PubChem (CID 126793743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).