1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea

C13H16ClF3N2O3 — CID 110021320

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea
SMILESO=C(NCCCOCCO)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H16ClF3N2O3/c14-10-8-9(13(15,16)17)2-3-11(10)19-12(21)18-4-1-6-22-7-5-20/h2-3,8,20H,1,4-7H2,(H2,18,19,21)
InChIKeyCQLQJVJOQKZQON-UHFFFAOYSA-N
MW340.73 g/mol
LogP2.88
Rot. Bonds7

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea (PubChem CID 110021320) has the molecular formula C13H16ClF3N2O3 and a molecular weight of 340.73 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea
PubChem CID110021320
Molecular FormulaC13H16ClF3N2O3
Molecular Weight340.73 g/mol
Exact Mass340.08
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea
SMILESO=C(NCCCOCCO)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H16ClF3N2O3/c14-10-8-9(13(15,16)17)2-3-11(10)19-12(21)18-4-1-6-22-7-5-20/h2-3,8,20H,1,4-7H2,(H2,18,19,21)
InChIKeyCQLQJVJOQKZQON-UHFFFAOYSA-N
XLogP2.88
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110019202
1-(2-chloro-5-fluorophenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110021221
1-(2-chloro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110021364
1-(3-chloro-2-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020567
2-chloro-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 63669317
1-(2-fluoro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020612
1-[3-(2-hydroxyethoxy)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 110021327
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea
CID 75502071
1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 106308105
1-(4-amino-2-chlorophenyl)-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882763
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea (CID 110021320) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea is O=C(NCCCOCCO)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea?
The InChIKey is CQLQJVJOQKZQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O3/c14-10-8-9(13(15,16)17)2-3-11(10)19-12(21)18-4-1-6-22-7-5-20/h2-3,8,20H,1,4-7H2,(H2,18,19,21).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea has a molecular weight of 340.73 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(2-hydroxyethoxy)propyl]urea is sourced from PubChem (CID 110021320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).