3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea

C13H18ClFN2O2 — CID 112977021

IUPAC3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCCOc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O2/c1-3-17(4-2)13(18)16-7-8-19-12-6-5-10(15)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyPYRDPBBZJHHYKT-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.91
Rot. Bonds6

About 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea

3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea (PubChem CID 112977021) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea
PubChem CID112977021
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCCOc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O2/c1-3-17(4-2)13(18)16-7-8-19-12-6-5-10(15)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyPYRDPBBZJHHYKT-UHFFFAOYSA-N
XLogP2.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloro-4-fluorophenoxy)ethyl]propanamide
CID 113102910
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 112977055
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-(2-ethylphenyl)urea
CID 112977049
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 113102946
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-methoxybenzamide
CID 113102932
2-(2,4-dichlorophenoxy)-N-[2-(diethylcarbamoylamino)ethyl]acetamide
CID 108572858
3-[2-(4-chlorophenoxy)ethyl]-1,1-diethylurea
CID 112970926
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592
N-[2-(2-chloro-4-fluorophenoxy)ethyl]furan-2-carboxamide
CID 113102920
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-methylpiperidine-1-carboxamide
CID 112976964
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 112976999

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea?
The IUPAC name of 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea (CID 112977021) is 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea.
What is the SMILES notation for 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea?
The canonical SMILES for 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea is CCN(CC)C(=O)NCCOc1ccc(F)cc1Cl.
What is the InChIKey of 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea?
The InChIKey is PYRDPBBZJHHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-3-17(4-2)13(18)16-7-8-19-12-6-5-10(15)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,18).
What are the key properties of 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea?
3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea has a molecular weight of 288.75 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea is sourced from PubChem (CID 112977021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).