N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine

C6H8F3NO — CID 82722724

IUPACN-(2,2,2-trifluoroethoxy)but-3-yn-1-amine
SMILESC#CCCNOCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-2-3-4-10-11-5-6(7,8)9/h1,10H,3-5H2
InChIKeyHXILIQCZWDQIGO-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.09
Rot. Bonds4

About N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine

N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine (PubChem CID 82722724) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethoxy)but-3-yn-1-amine
PubChem CID82722724
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC NameN-(2,2,2-trifluoroethoxy)but-3-yn-1-amine
SMILESC#CCCNOCC(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-2-3-4-10-11-5-6(7,8)9/h1,10H,3-5H2
InChIKeyHXILIQCZWDQIGO-UHFFFAOYSA-N
XLogP1.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2,2,2-trifluoroethoxy)but-3-yn-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

Related Compounds

4-(2,2,2-trifluoroethoxyamino)butanenitrile
CID 82722741
2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82721276
N-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 82711441
3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
CID 82712078
2-methyl-4-(2,2,2-trifluoroethoxyamino)butan-2-ol
CID 82721379
N-(2,2,2-trifluoroethoxy)dodecan-1-amine
CID 82721644
4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine
CID 103088300
N-[2-(2,2,2-trifluoroethoxyamino)ethyl]acetamide
CID 107529803
1-[(2,2,2-trifluoroethoxyamino)methyl]cycloheptan-1-ol
CID 82722622
methyl 3-(2,2,2-trifluoroethoxyamino)propanoate
CID 82722499
N-prop-2-ynyl-2-(2,2,2-trifluoroethoxyamino)propanamide
CID 82721631
2-pyridin-4-yl-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82721751

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine?
The IUPAC name of N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine (CID 82722724) is N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine.
What is the SMILES notation for N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine?
The canonical SMILES for N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine is C#CCCNOCC(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine?
The InChIKey is HXILIQCZWDQIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-2-3-4-10-11-5-6(7,8)9/h1,10H,3-5H2.
What are the key properties of N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine?
N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine has a molecular weight of 167.13 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethoxy)but-3-yn-1-amine is sourced from PubChem (CID 82722724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).