N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine

C9H18F3NO — CID 61491117

IUPACN-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-3-8(2)13-5-4-6-14-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyOAUGGFCAARPKHN-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.34
Rot. Bonds7

About N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine

N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine (PubChem CID 61491117) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine.

Molecular Properties

Compound NameN-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine
PubChem CID61491117
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC NameN-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-3-8(2)13-5-4-6-14-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyOAUGGFCAARPKHN-UHFFFAOYSA-N
XLogP2.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine?
The IUPAC name of N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine (CID 61491117) is N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine.
What is the SMILES notation for N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine?
The canonical SMILES for N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine is CCC(C)NCCCOCC(F)(F)F.
What is the InChIKey of N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine?
The InChIKey is OAUGGFCAARPKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-3-8(2)13-5-4-6-14-7-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine?
N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine has a molecular weight of 213.24 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine is sourced from PubChem (CID 61491117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).