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

C13H18F3N3O2 — CID 106308105

IUPAC1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNCCOCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)10-2-4-11(5-3-10)19-12(20)18-7-1-8-21-9-6-17/h2-5H,1,6-9,17H2,(H2,18,19,20)
InChIKeyWBHRDZLTAUDIHP-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.19
Rot. Bonds7

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

1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 106308105) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID106308105
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNCCOCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)10-2-4-11(5-3-10)19-12(20)18-7-1-8-21-9-6-17/h2-5H,1,6-9,17H2,(H2,18,19,20)
InChIKeyWBHRDZLTAUDIHP-UHFFFAOYSA-N
XLogP2.19
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.19
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-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-(3-hydrazinyl-3-oxopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 67816843
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
1-(2-sulfamoylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60799942
N-[3-(2-aminoethoxy)propyl]-3-(trifluoromethyl)benzamide
CID 106307969
1-(4-tert-butylphenyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 52543250
1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 76953073
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
N-(2-aminoethyl)-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 43315998
1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95980208

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 106308105) is 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea is NCCOCCCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WBHRDZLTAUDIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)10-2-4-11(5-3-10)19-12(20)18-7-1-8-21-9-6-17/h2-5H,1,6-9,17H2,(H2,18,19,20).
What are the key properties of 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 305.30 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 106308105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).