1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea

C9H11ClFN3O — CID 115192937

IUPAC1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea
SMILESNNC(=O)NCCc1cc(Cl)ccc1F
InChIInChI=1S/C9H11ClFN3O/c10-7-1-2-8(11)6(5-7)3-4-13-9(15)14-12/h1-2,5H,3-4,12H2,(H2,13,14,15)
InChIKeyPLGABOSZCDHBOM-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.19
Rot. Bonds3

About 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea

1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea (PubChem CID 115192937) has the molecular formula C9H11ClFN3O and a molecular weight of 231.66 g/mol. Its IUPAC name is 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea
PubChem CID115192937
Molecular FormulaC9H11ClFN3O
Molecular Weight231.66 g/mol
Exact Mass231.06
IUPAC Name1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea
SMILESNNC(=O)NCCc1cc(Cl)ccc1F
InChIInChI=1S/C9H11ClFN3O/c10-7-1-2-8(11)6(5-7)3-4-13-9(15)14-12/h1-2,5H,3-4,12H2,(H2,13,14,15)
InChIKeyPLGABOSZCDHBOM-UHFFFAOYSA-N
XLogP1.19
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloro-2-fluorophenyl)ethyl]-3-hydroxypropanamide
CID 115139327
1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea
CID 115192963
N-[2-(5-chloro-2-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 110790543
N-[2-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 2713418
1-[2-(2,5-difluorophenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111573173
2-(2,5-difluorophenyl)ethylurea
CID 115168493
1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
CID 115192925
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate
CID 115257506
1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxypropyl)urea
CID 71981439
2-(5-chloro-2-fluorophenyl)ethanamine
CID 53403693
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988923

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea?
The IUPAC name of 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea (CID 115192937) is 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea is NNC(=O)NCCc1cc(Cl)ccc1F.
What is the InChIKey of 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea?
The InChIKey is PLGABOSZCDHBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O/c10-7-1-2-8(11)6(5-7)3-4-13-9(15)14-12/h1-2,5H,3-4,12H2,(H2,13,14,15).
What are the key properties of 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea?
1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea has a molecular weight of 231.66 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(5-chloro-2-fluorophenyl)ethyl]urea is sourced from PubChem (CID 115192937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).