1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea

C17H11F2N5O — CID 168544827

IUPAC1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea
SMILESN#CC(C#N)=CNc1ccc(NC(=O)Nc2ccc(F)cc2)cc1F
InChIInChI=1S/C17H11F2N5O/c18-12-1-3-13(4-2-12)23-17(25)24-14-5-6-16(15(19)7-14)22-10-11(8-20)9-21/h1-7,10,22H,(H2,23,24,25)
InChIKeyLNGLTRASBLRRIA-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.95
Rot. Bonds4

About 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea

1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea (PubChem CID 168544827) has the molecular formula C17H11F2N5O and a molecular weight of 339.31 g/mol. Its IUPAC name is 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea
PubChem CID168544827
Molecular FormulaC17H11F2N5O
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea
SMILESN#CC(C#N)=CNc1ccc(NC(=O)Nc2ccc(F)cc2)cc1F
InChIInChI=1S/C17H11F2N5O/c18-12-1-3-13(4-2-12)23-17(25)24-14-5-6-16(15(19)7-14)22-10-11(8-20)9-21/h1-7,10,22H,(H2,23,24,25)
InChIKeyLNGLTRASBLRRIA-UHFFFAOYSA-N
XLogP3.95
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]-3-(4-fluorophenyl)urea
CID 169341243
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
2-(2,2-dicyanoethenylamino)-N-(4-fluorophenyl)benzamide
CID 26485421
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,4-difluoroanilino)prop-2-enamide
CID 108815992
1-(2-amino-4-fluorophenyl)-3-(4-fluorophenyl)urea
CID 16777898
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
1-(4-bromo-2,5-difluorophenyl)-3-(4-fluorophenyl)urea
CID 107612564
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
N-[2-bromo-4-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543965
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)urea
CID 27870039

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea (CID 168544827) is 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea is N#CC(C#N)=CNc1ccc(NC(=O)Nc2ccc(F)cc2)cc1F.
What is the InChIKey of 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea?
The InChIKey is LNGLTRASBLRRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O/c18-12-1-3-13(4-2-12)23-17(25)24-14-5-6-16(15(19)7-14)22-10-11(8-20)9-21/h1-7,10,22H,(H2,23,24,25).
What are the key properties of 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea?
1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea has a molecular weight of 339.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 168544827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).