N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine

C12H20F3NO — CID 64565381

IUPACN-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CC2CCC1O2
InChIInChI=1S/C12H20F3NO/c1-2-16-10(5-6-12(13,14)15)9-7-8-3-4-11(9)17-8/h8-11,16H,2-7H2,1H3
InChIKeyNTIWPRRUYOMUSX-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.87
Rot. Bonds5

About N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine

N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine (PubChem CID 64565381) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
PubChem CID64565381
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC NameN-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)C1CC2CCC1O2
InChIInChI=1S/C12H20F3NO/c1-2-16-10(5-6-12(13,14)15)9-7-8-3-4-11(9)17-8/h8-11,16H,2-7H2,1H3
InChIKeyNTIWPRRUYOMUSX-UHFFFAOYSA-N
XLogP2.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-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-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine?
The IUPAC name of N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine (CID 64565381) is N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine is CCNC(CCC(F)(F)F)C1CC2CCC1O2.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine?
The InChIKey is NTIWPRRUYOMUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-2-16-10(5-6-12(13,14)15)9-7-8-3-4-11(9)17-8/h8-11,16H,2-7H2,1H3.
What are the key properties of N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine?
N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine has a molecular weight of 251.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine is sourced from PubChem (CID 64565381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).