N-ethyl-1,1,1-trifluorohept-5-yn-3-amine

C9H14F3N — CID 62310190

IUPACN-ethyl-1,1,1-trifluorohept-5-yn-3-amine
SMILESCC#CCC(CC(F)(F)F)NCC
InChIInChI=1S/C9H14F3N/c1-3-5-6-8(13-4-2)7-9(10,11)12/h8,13H,4,6-7H2,1-2H3
InChIKeyIMNCKORTEGJEQQ-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.33
Rot. Bonds4

About N-ethyl-1,1,1-trifluorohept-5-yn-3-amine

N-ethyl-1,1,1-trifluorohept-5-yn-3-amine (PubChem CID 62310190) has the molecular formula C9H14F3N and a molecular weight of 193.21 g/mol. Its IUPAC name is N-ethyl-1,1,1-trifluorohept-5-yn-3-amine.

Molecular Properties

Compound NameN-ethyl-1,1,1-trifluorohept-5-yn-3-amine
PubChem CID62310190
Molecular FormulaC9H14F3N
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC NameN-ethyl-1,1,1-trifluorohept-5-yn-3-amine
SMILESCC#CCC(CC(F)(F)F)NCC
InChIInChI=1S/C9H14F3N/c1-3-5-6-8(13-4-2)7-9(10,11)12/h8,13H,4,6-7H2,1-2H3
InChIKeyIMNCKORTEGJEQQ-UHFFFAOYSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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 N-ethyl-1,1,1-trifluorohept-5-yn-3-amine?
The IUPAC name of N-ethyl-1,1,1-trifluorohept-5-yn-3-amine (CID 62310190) is N-ethyl-1,1,1-trifluorohept-5-yn-3-amine.
What is the SMILES notation for N-ethyl-1,1,1-trifluorohept-5-yn-3-amine?
The canonical SMILES for N-ethyl-1,1,1-trifluorohept-5-yn-3-amine is CC#CCC(CC(F)(F)F)NCC.
What is the InChIKey of N-ethyl-1,1,1-trifluorohept-5-yn-3-amine?
The InChIKey is IMNCKORTEGJEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N/c1-3-5-6-8(13-4-2)7-9(10,11)12/h8,13H,4,6-7H2,1-2H3.
What are the key properties of N-ethyl-1,1,1-trifluorohept-5-yn-3-amine?
N-ethyl-1,1,1-trifluorohept-5-yn-3-amine has a molecular weight of 193.21 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1,1-trifluorohept-5-yn-3-amine is sourced from PubChem (CID 62310190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).