1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine

C12H17F6N — CID 103312265

IUPAC1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine
SMILESC#CCCCC(NCCC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6N/c1-3-5-6-7-9(19-8-4-2)10(11(13,14)15)12(16,17)18/h1,9-10,19H,4-8H2,2H3
InChIKeyOHVOYISKXJIQKS-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.90
Rot. Bonds7

About 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine

1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine (PubChem CID 103312265) has the molecular formula C12H17F6N and a molecular weight of 289.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine
PubChem CID103312265
Molecular FormulaC12H17F6N
Molecular Weight289.26 g/mol
Exact Mass289.13
IUPAC Name1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine
SMILESC#CCCCC(NCCC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6N/c1-3-5-6-7-9(19-8-4-2)10(11(13,14)15)12(16,17)18/h1,9-10,19H,4-8H2,2H3
InChIKeyOHVOYISKXJIQKS-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)heptan-3-amine
CID 103311806
1,1,1-trifluoro-N-propylhept-6-yn-2-amine
CID 105033987
4-methyl-N-propyldec-9-yn-5-amine
CID 105034144
1-(2,3,4,5,6-pentafluorophenyl)-N-propylhex-5-yn-1-amine
CID 105033689
4,4,4-trifluoro-1-propan-2-yloxy-N-propyl-3-(trifluoromethyl)butan-2-amine
CID 103312155
1-(2-adamantyl)-N-propylhex-5-yn-1-amine
CID 105033843
N-propyl-1-[3-(trifluoromethyl)cyclohexyl]hex-5-yn-1-amine
CID 105179553
N-ethyl-1,1,1-trifluoro-7-methyl-2-(trifluoromethyl)octan-3-amine
CID 103312243
1,1,1-trifluoro-5-methylidene-N-propyl-2-(trifluoromethyl)heptan-3-amine
CID 103312115
1-(1-methylcyclopentyl)-N-propylhex-5-yn-1-amine
CID 105034027
1,1,1-trifluoro-N-methyl-2-(trifluoromethyl)octan-3-amine
CID 103311819
4,4,4-trifluoro-N-propyl-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312166

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine?
The IUPAC name of 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine (CID 103312265) is 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine?
The canonical SMILES for 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine is C#CCCCC(NCCC)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine?
The InChIKey is OHVOYISKXJIQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6N/c1-3-5-6-7-9(19-8-4-2)10(11(13,14)15)12(16,17)18/h1,9-10,19H,4-8H2,2H3.
What are the key properties of 1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine?
1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)oct-7-yn-3-amine has a molecular weight of 289.26 g/mol, XLogP of 3.90, 7 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-propyl-2-(trifluoromethyl)oct-7-yn-3-amine is sourced from PubChem (CID 103312265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).