N-(3-aminopropyl)-2,2,2-trifluoroacetamide

C5H9F3N2O — CID 63105561

IUPACN-(3-aminopropyl)-2,2,2-trifluoroacetamide
SMILESNCCCNC(=O)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c6-5(7,8)4(11)10-3-1-2-9/h1-3,9H2,(H,10,11)
InChIKeyBRIDGNCRQRZYHZ-UHFFFAOYSA-N
MW170.13 g/mol
LogP0.01
Rot. Bonds3

About N-(3-aminopropyl)-2,2,2-trifluoroacetamide

N-(3-aminopropyl)-2,2,2-trifluoroacetamide (PubChem CID 63105561) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,2,2-trifluoroacetamide
PubChem CID63105561
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC NameN-(3-aminopropyl)-2,2,2-trifluoroacetamide
SMILESNCCCNC(=O)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c6-5(7,8)4(11)10-3-1-2-9/h1-3,9H2,(H,10,11)
InChIKeyBRIDGNCRQRZYHZ-UHFFFAOYSA-N
XLogP0.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 50.01
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-aminopropyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-aminopropyl)-2,2,2-trifluoroacetamide (CID 63105561) is N-(3-aminopropyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-aminopropyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-aminopropyl)-2,2,2-trifluoroacetamide is NCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-2,2,2-trifluoroacetamide?
The InChIKey is BRIDGNCRQRZYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c6-5(7,8)4(11)10-3-1-2-9/h1-3,9H2,(H,10,11).
What are the key properties of N-(3-aminopropyl)-2,2,2-trifluoroacetamide?
N-(3-aminopropyl)-2,2,2-trifluoroacetamide has a molecular weight of 170.13 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 63105561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).