N,N-diaminohexanamide;2,2,2-trifluoroacetic acid

C8H16F3N3O3 — CID 174349968

IUPACN,N-diaminohexanamide;2,2,2-trifluoroacetic acid
SMILESCCCCCC(=O)N(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C6H15N3O.C2HF3O2/c1-2-3-4-5-6(10)9(7)8;3-2(4,5)1(6)7/h2-5,7-8H2,1H3;(H,6,7)
InChIKeyUJHKTMJFRKVQSS-UHFFFAOYSA-N
MW259.23 g/mol
LogP0.78
Rot. Bonds4

About N,N-diaminohexanamide;2,2,2-trifluoroacetic acid

N,N-diaminohexanamide;2,2,2-trifluoroacetic acid (PubChem CID 174349968) has the molecular formula C8H16F3N3O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is N,N-diaminohexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diaminohexanamide;2,2,2-trifluoroacetic acid
PubChem CID174349968
Molecular FormulaC8H16F3N3O3
Molecular Weight259.23 g/mol
Exact Mass259.11
IUPAC NameN,N-diaminohexanamide;2,2,2-trifluoroacetic acid
SMILESCCCCCC(=O)N(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C6H15N3O.C2HF3O2/c1-2-3-4-5-6(10)9(7)8;3-2(4,5)1(6)7/h2-5,7-8H2,1H3;(H,6,7)
InChIKeyUJHKTMJFRKVQSS-UHFFFAOYSA-N
XLogP0.78
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
pentane;2,2,2-trifluoroacetic acid
CID 161039566
octan-2-one;2,2,2-trifluoroacetic acid
CID 175096527
hexanehydrazide;2,2,2-trifluoroacetic acid
CID 161488585
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
N-[2-[di(hexadecanoyl)amino]ethyl]-N-octadecanoyloctadecanamide
CID 88723391
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434
N-amino-N-hydroxydocosanamide
CID 87686885
octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
butan-1-ol;2,2,2-trifluoroacetic acid
CID 87831039

Frequently Asked Questions

What is the IUPAC name of N,N-diaminohexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diaminohexanamide;2,2,2-trifluoroacetic acid (CID 174349968) is N,N-diaminohexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diaminohexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diaminohexanamide;2,2,2-trifluoroacetic acid is CCCCCC(=O)N(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diaminohexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UJHKTMJFRKVQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O.C2HF3O2/c1-2-3-4-5-6(10)9(7)8;3-2(4,5)1(6)7/h2-5,7-8H2,1H3;(H,6,7).
What are the key properties of N,N-diaminohexanamide;2,2,2-trifluoroacetic acid?
N,N-diaminohexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 259.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diaminohexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174349968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).