1,1,1-trifluoro-N-methylhept-5-yn-3-amine

C8H12F3N — CID 62309997

IUPAC1,1,1-trifluoro-N-methylhept-5-yn-3-amine
SMILESCC#CCC(CC(F)(F)F)NC
InChIInChI=1S/C8H12F3N/c1-3-4-5-7(12-2)6-8(9,10)11/h7,12H,5-6H2,1-2H3
InChIKeyVCJAYASSHRPELH-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.94
Rot. Bonds3

About 1,1,1-trifluoro-N-methylhept-5-yn-3-amine

1,1,1-trifluoro-N-methylhept-5-yn-3-amine (PubChem CID 62309997) has the molecular formula C8H12F3N and a molecular weight of 179.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methylhept-5-yn-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methylhept-5-yn-3-amine
PubChem CID62309997
Molecular FormulaC8H12F3N
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC Name1,1,1-trifluoro-N-methylhept-5-yn-3-amine
SMILESCC#CCC(CC(F)(F)F)NC
InChIInChI=1S/C8H12F3N/c1-3-4-5-7(12-2)6-8(9,10)11/h7,12H,5-6H2,1-2H3
InChIKeyVCJAYASSHRPELH-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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-methylhept-5-yn-3-amine?
The IUPAC name of 1,1,1-trifluoro-N-methylhept-5-yn-3-amine (CID 62309997) is 1,1,1-trifluoro-N-methylhept-5-yn-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-methylhept-5-yn-3-amine?
The canonical SMILES for 1,1,1-trifluoro-N-methylhept-5-yn-3-amine is CC#CCC(CC(F)(F)F)NC.
What is the InChIKey of 1,1,1-trifluoro-N-methylhept-5-yn-3-amine?
The InChIKey is VCJAYASSHRPELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N/c1-3-4-5-7(12-2)6-8(9,10)11/h7,12H,5-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-methylhept-5-yn-3-amine?
1,1,1-trifluoro-N-methylhept-5-yn-3-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 1,1,1-trifluoro-N-methylhept-5-yn-3-amine is sourced from PubChem (CID 62309997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).