1-(4-azidobutyl)-3-(3-fluorophenyl)urea

C11H14FN5O — CID 106386930

IUPAC1-(4-azidobutyl)-3-(3-fluorophenyl)urea
SMILES[N-]=[N+]=NCCCCNC(=O)Nc1cccc(F)c1
InChIInChI=1S/C11H14FN5O/c12-9-4-3-5-10(8-9)16-11(18)14-6-1-2-7-15-17-13/h3-5,8H,1-2,6-7H2,(H2,14,16,18)
InChIKeyLDRJSSIRADUHAS-UHFFFAOYSA-N
MW251.26 g/mol
LogP3.04
Rot. Bonds6

About 1-(4-azidobutyl)-3-(3-fluorophenyl)urea

1-(4-azidobutyl)-3-(3-fluorophenyl)urea (PubChem CID 106386930) has the molecular formula C11H14FN5O and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-(4-azidobutyl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-azidobutyl)-3-(3-fluorophenyl)urea
PubChem CID106386930
Molecular FormulaC11H14FN5O
Molecular Weight251.26 g/mol
Exact Mass251.12
IUPAC Name1-(4-azidobutyl)-3-(3-fluorophenyl)urea
SMILES[N-]=[N+]=NCCCCNC(=O)Nc1cccc(F)c1
InChIInChI=1S/C11H14FN5O/c12-9-4-3-5-10(8-9)16-11(18)14-6-1-2-7-15-17-13/h3-5,8H,1-2,6-7H2,(H2,14,16,18)
InChIKeyLDRJSSIRADUHAS-UHFFFAOYSA-N
XLogP3.04
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
1-(2-azidoethyl)-3-(3-chlorophenyl)urea
CID 61342512
2-azidoethyl N-(3-fluorophenyl)carbamate
CID 59667440
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
1-(4-azidobutyl)-3-(4-nitrophenyl)urea
CID 106386947
1-[2-(diethylamino)ethyl]-3-(3-fluorophenyl)urea
CID 44755798
1-(3-aminobutyl)-3-(3-fluorophenyl)urea
CID 63253702
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-(3-fluorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874691
1-(3-hydroxyphenyl)-3-[6-[(3-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 71353515
1-(2-azidoethyl)-3-(2,4-difluorophenyl)urea
CID 61343254

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(4-azidobutyl)-3-(3-fluorophenyl)urea (CID 106386930) is 1-(4-azidobutyl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(4-azidobutyl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(4-azidobutyl)-3-(3-fluorophenyl)urea is [N-]=[N+]=NCCCCNC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-(4-azidobutyl)-3-(3-fluorophenyl)urea?
The InChIKey is LDRJSSIRADUHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O/c12-9-4-3-5-10(8-9)16-11(18)14-6-1-2-7-15-17-13/h3-5,8H,1-2,6-7H2,(H2,14,16,18).
What are the key properties of 1-(4-azidobutyl)-3-(3-fluorophenyl)urea?
1-(4-azidobutyl)-3-(3-fluorophenyl)urea has a molecular weight of 251.26 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 106386930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).