N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide

C12H13Cl2F3N2O — CID 130467597

IUPACN-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCNCc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H13Cl2F3N2O/c13-9-4-8(5-10(14)6-9)7-18-2-1-3-19-11(20)12(15,16)17/h4-6,18H,1-3,7H2,(H,19,20)
InChIKeyDCWGBJJDLDWCGJ-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.15
Rot. Bonds6

About N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide

N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide (PubChem CID 130467597) has the molecular formula C12H13Cl2F3N2O and a molecular weight of 329.15 g/mol. Its IUPAC name is N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide
PubChem CID130467597
Molecular FormulaC12H13Cl2F3N2O
Molecular Weight329.15 g/mol
Exact Mass328.04
IUPAC NameN-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCNCc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H13Cl2F3N2O/c13-9-4-8(5-10(14)6-9)7-18-2-1-3-19-11(20)12(15,16)17/h4-6,18H,1-3,7H2,(H,19,20)
InChIKeyDCWGBJJDLDWCGJ-UHFFFAOYSA-N
XLogP3.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide (CID 130467597) is N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide is O=C(NCCCNCc1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is DCWGBJJDLDWCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3N2O/c13-9-4-8(5-10(14)6-9)7-18-2-1-3-19-11(20)12(15,16)17/h4-6,18H,1-3,7H2,(H,19,20).
What are the key properties of N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide?
N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 329.15 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 130467597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).