1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea

C17H8F6N4O — CID 121260000

IUPAC1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C17H8F6N4O/c18-16(19,20)13-5-11(3-1-9(13)7-24)26-15(28)27-12-4-2-10(8-25)14(6-12)17(21,22)23/h1-6H,(H2,26,27,28)
InChIKeySANYYXRYMXRKGK-UHFFFAOYSA-N
MW398.27 g/mol
LogP5.11
Rot. Bonds2

About 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea

1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea (PubChem CID 121260000) has the molecular formula C17H8F6N4O and a molecular weight of 398.27 g/mol. Its IUPAC name is 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea
PubChem CID121260000
Molecular FormulaC17H8F6N4O
Molecular Weight398.27 g/mol
Exact Mass398.06
IUPAC Name1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C17H8F6N4O/c18-16(19,20)13-5-11(3-1-9(13)7-24)26-15(28)27-12-4-2-10(8-25)14(6-12)17(21,22)23/h1-6H,(H2,26,27,28)
InChIKeySANYYXRYMXRKGK-UHFFFAOYSA-N
XLogP5.11
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea (CID 121260000) is 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea is N#Cc1ccc(NC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea?
The InChIKey is SANYYXRYMXRKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N4O/c18-16(19,20)13-5-11(3-1-9(13)7-24)26-15(28)27-12-4-2-10(8-25)14(6-12)17(21,22)23/h1-6H,(H2,26,27,28).
What are the key properties of 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea?
1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea has a molecular weight of 398.27 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121260000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).