dodecan-1-amine;2,2,2-trifluoroacetic acid

C14H28F3NO2 — CID 71401775

IUPACdodecan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C12H27N.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-2(4,5)1(6)7/h2-13H2,1H3;(H,6,7)
InChIKeyPHVUNKHLOSGLGL-UHFFFAOYSA-N
MW299.38 g/mol
LogP4.50
Rot. Bonds10

About dodecan-1-amine;2,2,2-trifluoroacetic acid

dodecan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 71401775) has the molecular formula C14H28F3NO2 and a molecular weight of 299.38 g/mol. Its IUPAC name is dodecan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namedodecan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID71401775
Molecular FormulaC14H28F3NO2
Molecular Weight299.38 g/mol
Exact Mass299.21
IUPAC Namedodecan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C12H27N.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-2(4,5)1(6)7/h2-13H2,1H3;(H,6,7)
InChIKeyPHVUNKHLOSGLGL-UHFFFAOYSA-N
XLogP4.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
carbamic acid;hexan-1-amine
CID 158177123
pentane;2,2,2-trifluoroacetic acid
CID 161039566
octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
butan-1-ol;2,2,2-trifluoroacetic acid
CID 87831039
octan-1-amine;propanoic acid
CID 87949597
hexadecan-1-amine;propan-2-one
CID 175396285
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
octadecan-1-amine;bis(trifluoromethanesulfonamide)
CID 118481612
decan-1-amine;2,2-dihydroxyoctadecanoic acid
CID 158461548

Frequently Asked Questions

What is the IUPAC name of dodecan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of dodecan-1-amine;2,2,2-trifluoroacetic acid (CID 71401775) is dodecan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for dodecan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for dodecan-1-amine;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCN.O=C(O)C(F)(F)F.
What is the InChIKey of dodecan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PHVUNKHLOSGLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-2(4,5)1(6)7/h2-13H2,1H3;(H,6,7).
What are the key properties of dodecan-1-amine;2,2,2-trifluoroacetic acid?
dodecan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 299.38 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71401775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).