N-but-2-ynyl-4,4,4-trifluorobutan-2-amine

C8H12F3N — CID 103905896

IUPACN-but-2-ynyl-4,4,4-trifluorobutan-2-amine
SMILESCC#CCNC(C)CC(F)(F)F
InChIInChI=1S/C8H12F3N/c1-3-4-5-12-7(2)6-8(9,10)11/h7,12H,5-6H2,1-2H3
InChIKeyTUJDQXNRWAQPAE-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.94
Rot. Bonds3

About N-but-2-ynyl-4,4,4-trifluorobutan-2-amine

N-but-2-ynyl-4,4,4-trifluorobutan-2-amine (PubChem CID 103905896) has the molecular formula C8H12F3N and a molecular weight of 179.18 g/mol. Its IUPAC name is N-but-2-ynyl-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-but-2-ynyl-4,4,4-trifluorobutan-2-amine
PubChem CID103905896
Molecular FormulaC8H12F3N
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC NameN-but-2-ynyl-4,4,4-trifluorobutan-2-amine
SMILESCC#CCNC(C)CC(F)(F)F
InChIInChI=1S/C8H12F3N/c1-3-4-5-12-7(2)6-8(9,10)11/h7,12H,5-6H2,1-2H3
InChIKeyTUJDQXNRWAQPAE-UHFFFAOYSA-N
XLogP1.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(4,4,4-trifluorobutan-2-yl)propan-1-amine
CID 103779068
N-but-2-ynyl-4-methylpentan-2-amine
CID 62310142
1,1,1-trifluorohept-5-yn-3-ol
CID 62311577
3-(but-2-ynylamino)butanenitrile
CID 115865734
N-but-2-ynyl-4-methyl-4-phenylpentan-2-amine
CID 115906615
2-N,2-N-dimethyl-1-N-(4,4,4-trifluorobutan-2-yl)propane-1,2-diamine
CID 115717067
N-but-2-ynyl-3,3-dimethylbutan-2-amine
CID 115647758
N',N'-diethyl-N-(4,4,4-trifluorobutan-2-yl)ethane-1,2-diamine
CID 115705887
N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine
CID 64629603
N-(2-cyclobutylethyl)-4,4,4-trifluorobutan-2-amine
CID 115893436
N-(2-cyclohexylethyl)-4,4,4-trifluorobutan-2-amine
CID 115708422
N-ethyl-2-(4,4,4-trifluorobutan-2-ylamino)acetamide
CID 103776091

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-but-2-ynyl-4,4,4-trifluorobutan-2-amine (CID 103905896) is N-but-2-ynyl-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-but-2-ynyl-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-but-2-ynyl-4,4,4-trifluorobutan-2-amine is CC#CCNC(C)CC(F)(F)F.
What is the InChIKey of N-but-2-ynyl-4,4,4-trifluorobutan-2-amine?
The InChIKey is TUJDQXNRWAQPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N/c1-3-4-5-12-7(2)6-8(9,10)11/h7,12H,5-6H2,1-2H3.
What are the key properties of N-but-2-ynyl-4,4,4-trifluorobutan-2-amine?
N-but-2-ynyl-4,4,4-trifluorobutan-2-amine has a molecular weight of 179.18 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 103905896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).