1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea

C13H14FN3O — CID 62698555

IUPAC1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
SMILESNCC#Cc1ccc(NC(=O)NC2CC2)c(F)c1
InChIInChI=1S/C13H14FN3O/c14-11-8-9(2-1-7-15)3-6-12(11)17-13(18)16-10-4-5-10/h3,6,8,10H,4-5,7,15H2,(H2,16,17,18)
InChIKeyYFVASUOEFQYZDH-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.42
Rot. Bonds2

About 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea

1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea (PubChem CID 62698555) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
PubChem CID62698555
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
SMILESNCC#Cc1ccc(NC(=O)NC2CC2)c(F)c1
InChIInChI=1S/C13H14FN3O/c14-11-8-9(2-1-7-15)3-6-12(11)17-13(18)16-10-4-5-10/h3,6,8,10H,4-5,7,15H2,(H2,16,17,18)
InChIKeyYFVASUOEFQYZDH-UHFFFAOYSA-N
XLogP1.42
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
CID 54922971
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]thiane-2-carboxamide
CID 80594944
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393
1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
CID 62908041
1-(4-cyano-2-fluorophenyl)-3-cyclobutylurea
CID 113268765
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 62804364
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2-hydroxybenzamide
CID 60804128
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]cyclopropanecarboxamide
CID 60803979
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]furan-3-carboxamide
CID 60804299
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,2-oxazole-5-carboxamide
CID 60804103
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
CID 81280608

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea (CID 62698555) is 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea is NCC#Cc1ccc(NC(=O)NC2CC2)c(F)c1.
What is the InChIKey of 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea?
The InChIKey is YFVASUOEFQYZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-11-8-9(2-1-7-15)3-6-12(11)17-13(18)16-10-4-5-10/h3,6,8,10H,4-5,7,15H2,(H2,16,17,18).
What are the key properties of 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea?
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea has a molecular weight of 247.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea is sourced from PubChem (CID 62698555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).