1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea

C10H9F2N3O — CID 60676650

IUPAC1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea
SMILESN#CCCNC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C10H9F2N3O/c11-7-2-3-9(8(12)6-7)15-10(16)14-5-1-4-13/h2-3,6H,1,5H2,(H2,14,15,16)
InChIKeyDHRBGZGTVOCLGL-UHFFFAOYSA-N
MW225.20 g/mol
LogP2.00
Rot. Bonds3

About 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea

1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea (PubChem CID 60676650) has the molecular formula C10H9F2N3O and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea
PubChem CID60676650
Molecular FormulaC10H9F2N3O
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea
SMILESN#CCCNC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C10H9F2N3O/c11-7-2-3-9(8(12)6-7)15-10(16)14-5-1-4-13/h2-3,6H,1,5H2,(H2,14,15,16)
InChIKeyDHRBGZGTVOCLGL-UHFFFAOYSA-N
XLogP2.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea
CID 62667576
1-(2,4-difluorophenyl)-3-(5-hydroxypentyl)urea
CID 107302722
1-(2,4-difluorophenyl)-3-(6-hydroxyhexyl)urea
CID 103918695
1-(2-azidoethyl)-3-(2,4-difluorophenyl)urea
CID 61343254
1-(2,4-difluorophenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 61238526
1-(2,4-difluorophenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 46647390
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-(2,4-difluorophenyl)-3-(4-phenylbutyl)urea
CID 24818673
1-(2,4-difluorophenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969888
1-(2,4-difluorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 46457511
1-[2-(4-bromophenoxy)ethyl]-3-(2,4-difluorophenyl)urea
CID 112971370
1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea (CID 60676650) is 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea is N#CCCNC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea?
The InChIKey is DHRBGZGTVOCLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O/c11-7-2-3-9(8(12)6-7)15-10(16)14-5-1-4-13/h2-3,6H,1,5H2,(H2,14,15,16).
What are the key properties of 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea?
1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea has a molecular weight of 225.20 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 60676650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).