3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea

C13H18ClFN2O2 — CID 110904151

IUPAC3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2/c1-3-17(6-7-18)13(19)16-9(2)10-4-5-12(15)11(14)8-10/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,16,19)
InChIKeyYJXHTQKUFYWULH-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.56
Rot. Bonds5

About 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea

3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea (PubChem CID 110904151) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
PubChem CID110904151
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
SMILESCCN(CCO)C(=O)NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2/c1-3-17(6-7-18)13(19)16-9(2)10-4-5-12(15)11(14)8-10/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,16,19)
InChIKeyYJXHTQKUFYWULH-UHFFFAOYSA-N
XLogP2.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424240
3-[1-(4-chlorophenyl)ethyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110894919
1-ethyl-1-(2-hydroxyethyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 110894923
1-(3-chloro-4-fluorophenyl)ethylurea
CID 121418014
3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853388
2-amino-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpentanamide
CID 119745685
3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 78855440
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 136558217
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634676
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
3-[1-(4-chlorophenyl)ethyl]-1-ethyl-1-methylurea
CID 115603907
1-[2-(dimethylamino)ethyl]-1-ethyl-3-[(1S)-1-(4-hydroxyphenyl)ethyl]urea
CID 125443345

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea (CID 110904151) is 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea is CCN(CCO)C(=O)NC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea?
The InChIKey is YJXHTQKUFYWULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-3-17(6-7-18)13(19)16-9(2)10-4-5-12(15)11(14)8-10/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,16,19).
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea?
3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea has a molecular weight of 288.75 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 110904151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).