N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide

C9H18F3N3O — CID 91563942

IUPACN-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide
SMILESNCCCCCCC(N)NC(=O)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c10-9(11,12)8(16)15-7(14)5-3-1-2-4-6-13/h7H,1-6,13-14H2,(H,15,16)
InChIKeyHZKASAQVSBRHQY-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.86
Rot. Bonds7

About N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide

N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide (PubChem CID 91563942) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide
PubChem CID91563942
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC NameN-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide
SMILESNCCCCCCC(N)NC(=O)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c10-9(11,12)8(16)15-7(14)5-3-1-2-4-6-13/h7H,1-6,13-14H2,(H,15,16)
InChIKeyHZKASAQVSBRHQY-UHFFFAOYSA-N
XLogP0.86
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.86
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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Frequently Asked Questions

What is the IUPAC name of N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide (CID 91563942) is N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide is NCCCCCCC(N)NC(=O)C(F)(F)F.
What is the InChIKey of N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide?
The InChIKey is HZKASAQVSBRHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c10-9(11,12)8(16)15-7(14)5-3-1-2-4-6-13/h7H,1-6,13-14H2,(H,15,16).
What are the key properties of N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide?
N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide has a molecular weight of 241.26 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-diaminoheptyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91563942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).