N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine

C12H20F3NO — CID 103216181

IUPACN-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine
SMILESC#CCCCC(COCC(F)(F)F)NCCC
InChIInChI=1S/C12H20F3NO/c1-3-5-6-7-11(16-8-4-2)9-17-10-12(13,14)15/h1,11,16H,4-10H2,2H3
InChIKeyKGFJDHWRNGMVIO-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.74
Rot. Bonds9

About N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine

N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine (PubChem CID 103216181) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine.

Molecular Properties

Compound NameN-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine
PubChem CID103216181
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC NameN-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine
SMILESC#CCCCC(COCC(F)(F)F)NCCC
InChIInChI=1S/C12H20F3NO/c1-3-5-6-7-11(16-8-4-2)9-17-10-12(13,14)15/h1,11,16H,4-10H2,2H3
InChIKeyKGFJDHWRNGMVIO-UHFFFAOYSA-N
XLogP2.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3S)-N-(6,6,6-trifluorohexan-2-yl)oxan-3-amine
CID 169190965
2-(Ethoxymethyl)-5,5-difluoropiperidine
CID 176568566
N-propyl-1-(2,2,2-trifluoroethoxy)pentan-2-amine
CID 62042331
N-ethyl-1-(2,2,2-trifluoroethoxy)pentan-2-amine
CID 62042541
N-[2-(2,2,2-trifluoroethoxy)ethyl]hexan-2-amine
CID 62199109
1-methoxy-N-propyl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 62318357
N-ethyl-1-methoxy-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 62319648
N-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-1-amine
CID 64291551
N-(2-methoxyethyl)-6-(2,2,2-trifluoroethoxy)hexan-1-amine
CID 64503288
2-ethoxy-N-ethyl-6,6,6-trifluorohexan-3-amine
CID 64566408
2-ethoxy-6,6,6-trifluoro-N-propylhexan-3-amine
CID 64566409
N-ethyl-5,5,5-trifluoro-1-propoxypentan-2-amine
CID 64567016

Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine?
The IUPAC name of N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine (CID 103216181) is N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine.
What is the SMILES notation for N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine?
The canonical SMILES for N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine is C#CCCCC(COCC(F)(F)F)NCCC.
What is the InChIKey of N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine?
The InChIKey is KGFJDHWRNGMVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-3-5-6-7-11(16-8-4-2)9-17-10-12(13,14)15/h1,11,16H,4-10H2,2H3.
What are the key properties of N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine?
N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine has a molecular weight of 251.29 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(2,2,2-trifluoroethoxy)hept-6-yn-2-amine is sourced from PubChem (CID 103216181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).