1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride

C12H17ClF3N3O — CID 154905922

IUPAC1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride
SMILESCl.NCCCNC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O.ClH/c13-12(14,15)10-5-2-1-4-9(10)8-18-11(19)17-7-3-6-16;/h1-2,4-5H,3,6-8,16H2,(H2,17,18,19);1H
InChIKeyKJJGJDDJMOECPM-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.28
Rot. Bonds5

About 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride

1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride (PubChem CID 154905922) has the molecular formula C12H17ClF3N3O and a molecular weight of 311.74 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride
PubChem CID154905922
Molecular FormulaC12H17ClF3N3O
Molecular Weight311.74 g/mol
Exact Mass311.10
IUPAC Name1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride
SMILESCl.NCCCNC(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O.ClH/c13-12(14,15)10-5-2-1-4-9(10)8-18-11(19)17-7-3-6-16;/h1-2,4-5H,3,6-8,16H2,(H2,17,18,19);1H
InChIKeyKJJGJDDJMOECPM-UHFFFAOYSA-N
XLogP2.28
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-amino-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
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1-(2-chlorophenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 51046194
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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride?
The IUPAC name of 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride (CID 154905922) is 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride.
What is the SMILES notation for 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride?
The canonical SMILES for 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride is Cl.NCCCNC(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride?
The InChIKey is KJJGJDDJMOECPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O.ClH/c13-12(14,15)10-5-2-1-4-9(10)8-18-11(19)17-7-3-6-16;/h1-2,4-5H,3,6-8,16H2,(H2,17,18,19);1H.
What are the key properties of 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride?
1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride has a molecular weight of 311.74 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea;hydrochloride is sourced from PubChem (CID 154905922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).