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

C9H14F3N — CID 62233708

IUPAC1,1,1-trifluoro-N-propylhex-5-yn-3-amine
SMILESC#CCC(CC(F)(F)F)NCCC
InChIInChI=1S/C9H14F3N/c1-3-5-8(13-6-4-2)7-9(10,11)12/h1,8,13H,4-7H2,2H3
InChIKeyQBXDAOUDZSYJPD-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.33
Rot. Bonds5

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

1,1,1-trifluoro-N-propylhex-5-yn-3-amine (PubChem CID 62233708) has the molecular formula C9H14F3N and a molecular weight of 193.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-propylhex-5-yn-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-propylhex-5-yn-3-amine
PubChem CID62233708
Molecular FormulaC9H14F3N
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC Name1,1,1-trifluoro-N-propylhex-5-yn-3-amine
SMILESC#CCC(CC(F)(F)F)NCCC
InChIInChI=1S/C9H14F3N/c1-3-5-8(13-6-4-2)7-9(10,11)12/h1,8,13H,4-7H2,2H3
InChIKeyQBXDAOUDZSYJPD-UHFFFAOYSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.33
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-propylhex-5-yn-3-amine?
The IUPAC name of 1,1,1-trifluoro-N-propylhex-5-yn-3-amine (CID 62233708) is 1,1,1-trifluoro-N-propylhex-5-yn-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-propylhex-5-yn-3-amine?
The canonical SMILES for 1,1,1-trifluoro-N-propylhex-5-yn-3-amine is C#CCC(CC(F)(F)F)NCCC.
What is the InChIKey of 1,1,1-trifluoro-N-propylhex-5-yn-3-amine?
The InChIKey is QBXDAOUDZSYJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N/c1-3-5-8(13-6-4-2)7-9(10,11)12/h1,8,13H,4-7H2,2H3.
What are the key properties of 1,1,1-trifluoro-N-propylhex-5-yn-3-amine?
1,1,1-trifluoro-N-propylhex-5-yn-3-amine has a molecular weight of 193.21 g/mol, XLogP of 2.33, 5 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-propylhex-5-yn-3-amine is sourced from PubChem (CID 62233708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).