1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea

C11H9F4N3O — CID 78894621

IUPAC1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
SMILESN#Cc1cc(F)ccc1NC(=O)NCCC(F)(F)F
InChIInChI=1S/C11H9F4N3O/c12-8-1-2-9(7(5-8)6-16)18-10(19)17-4-3-11(13,14)15/h1-2,5H,3-4H2,(H2,17,18,19)
InChIKeyVJDKAYIARLDIJS-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.77
Rot. Bonds3

About 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea

1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 78894621) has the molecular formula C11H9F4N3O and a molecular weight of 275.20 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID78894621
Molecular FormulaC11H9F4N3O
Molecular Weight275.20 g/mol
Exact Mass275.07
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
SMILESN#Cc1cc(F)ccc1NC(=O)NCCC(F)(F)F
InChIInChI=1S/C11H9F4N3O/c12-8-1-2-9(7(5-8)6-16)18-10(19)17-4-3-11(13,14)15/h1-2,5H,3-4H2,(H2,17,18,19)
InChIKeyVJDKAYIARLDIJS-UHFFFAOYSA-N
XLogP2.77
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
N-(2-cyano-4-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309883
1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 78896559
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
1-(2-cyano-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 78894519
1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 78838970

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea (CID 78894621) is 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea is N#Cc1cc(F)ccc1NC(=O)NCCC(F)(F)F.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is VJDKAYIARLDIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O/c12-8-1-2-9(7(5-8)6-16)18-10(19)17-4-3-11(13,14)15/h1-2,5H,3-4H2,(H2,17,18,19).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea?
1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 275.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 78894621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).