2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide

C16H27F6N3O2 — CID 87127222

IUPAC2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide
SMILESCCCCCC(NC(=O)C(F)(F)F)NC(CCCCC)NC(=O)C(F)(F)F
InChIInChI=1S/C16H27F6N3O2/c1-3-5-7-9-11(24-13(26)15(17,18)19)23-12(10-8-6-4-2)25-14(27)16(20,21)22/h11-12,23H,3-10H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyLCQJHLZWGHSZDS-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.75
Rot. Bonds12

About 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide

2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide (PubChem CID 87127222) has the molecular formula C16H27F6N3O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide
PubChem CID87127222
Molecular FormulaC16H27F6N3O2
Molecular Weight407.40 g/mol
Exact Mass407.20
IUPAC Name2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide
SMILESCCCCCC(NC(=O)C(F)(F)F)NC(CCCCC)NC(=O)C(F)(F)F
InChIInChI=1S/C16H27F6N3O2/c1-3-5-7-9-11(24-13(26)15(17,18)19)23-12(10-8-6-4-2)25-14(27)16(20,21)22/h11-12,23H,3-10H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyLCQJHLZWGHSZDS-UHFFFAOYSA-N
XLogP3.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,3,3,4,4,5,5-octafluoro-1-(1-piperidinyl)pentyl]acetamide
CID 2852094
N-[6-[(2,2-difluoroacetyl)amino]hexyl]-2,2-difluoroacetamide
CID 3089637
N-(1-aminopentyl)-2,2,2-trifluoroacetamide
CID 19419438
Bis(trifluoroacetamidohexyl)amine
CID 87127221
N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide
CID 87127252
N-[4-(ethylcarbamoylamino)cyclohexyl]-2,2,2-trifluoroacetamide
CID 87636555
1-Hexyl-3-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)hexyl]urea
CID 88556923
3-(3,3,4,4,5,5,6,6,6-nonafluorohexylcarbamoylamino)-N-octylpropanamide
CID 89007831
N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide
CID 91563942
1-Butyl-3-(5,5,6,6,6-pentafluorohexyl)urea
CID 141077147
N-octyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylcarbamoylamino)propanamide
CID 145726181
N-butyl-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-hexylacetamide
CID 161373123

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide (CID 87127222) is 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide is CCCCCC(NC(=O)C(F)(F)F)NC(CCCCC)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide?
The InChIKey is LCQJHLZWGHSZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F6N3O2/c1-3-5-7-9-11(24-13(26)15(17,18)19)23-12(10-8-6-4-2)25-14(27)16(20,21)22/h11-12,23H,3-10H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide?
2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide has a molecular weight of 407.40 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]hexylamino]hexyl]acetamide is sourced from PubChem (CID 87127222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).