1,1,1-trifluorooct-7-yn-4-amine

C8H12F3N — CID 79953010

IUPAC1,1,1-trifluorooct-7-yn-4-amine
SMILESC#CCCC(N)CCC(F)(F)F
InChIInChI=1S/C8H12F3N/c1-2-3-4-7(12)5-6-8(9,10)11/h1,7H,3-6,12H2
InChIKeyQJRASULRMYIUBC-UHFFFAOYSA-N
MW179.18 g/mol
LogP2.07
Rot. Bonds4

About 1,1,1-trifluorooct-7-yn-4-amine

1,1,1-trifluorooct-7-yn-4-amine (PubChem CID 79953010) has the molecular formula C8H12F3N and a molecular weight of 179.18 g/mol. Its IUPAC name is 1,1,1-trifluorooct-7-yn-4-amine.

Molecular Properties

Compound Name1,1,1-trifluorooct-7-yn-4-amine
PubChem CID79953010
Molecular FormulaC8H12F3N
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC Name1,1,1-trifluorooct-7-yn-4-amine
SMILESC#CCCC(N)CCC(F)(F)F
InChIInChI=1S/C8H12F3N/c1-2-3-4-7(12)5-6-8(9,10)11/h1,7H,3-6,12H2
InChIKeyQJRASULRMYIUBC-UHFFFAOYSA-N
XLogP2.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooct-7-yn-4-amine?
The IUPAC name of 1,1,1-trifluorooct-7-yn-4-amine (CID 79953010) is 1,1,1-trifluorooct-7-yn-4-amine.
What is the SMILES notation for 1,1,1-trifluorooct-7-yn-4-amine?
The canonical SMILES for 1,1,1-trifluorooct-7-yn-4-amine is C#CCCC(N)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooct-7-yn-4-amine?
The InChIKey is QJRASULRMYIUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N/c1-2-3-4-7(12)5-6-8(9,10)11/h1,7H,3-6,12H2.
What are the key properties of 1,1,1-trifluorooct-7-yn-4-amine?
1,1,1-trifluorooct-7-yn-4-amine has a molecular weight of 179.18 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooct-7-yn-4-amine is sourced from PubChem (CID 79953010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).