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

C7H14F3NO2 — CID 171927524

IUPACpentan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C5H13N.C2HF3O2/c1-2-3-4-5-6;3-2(4,5)1(6)7/h2-6H2,1H3;(H,6,7)
InChIKeyOYHYDYYOZGTWFB-UHFFFAOYSA-N
MW201.19 g/mol
LogP1.77
Rot. Bonds3

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

pentan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 171927524) has the molecular formula C7H14F3NO2 and a molecular weight of 201.19 g/mol. Its IUPAC name is pentan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepentan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID171927524
Molecular FormulaC7H14F3NO2
Molecular Weight201.19 g/mol
Exact Mass201.10
IUPAC Namepentan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C5H13N.C2HF3O2/c1-2-3-4-5-6;3-2(4,5)1(6)7/h2-6H2,1H3;(H,6,7)
InChIKeyOYHYDYYOZGTWFB-UHFFFAOYSA-N
XLogP1.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of pentan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of pentan-1-amine;2,2,2-trifluoroacetic acid (CID 171927524) is pentan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pentan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for pentan-1-amine;2,2,2-trifluoroacetic acid is CCCCCN.O=C(O)C(F)(F)F.
What is the InChIKey of pentan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OYHYDYYOZGTWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C2HF3O2/c1-2-3-4-5-6;3-2(4,5)1(6)7/h2-6H2,1H3;(H,6,7).
What are the key properties of pentan-1-amine;2,2,2-trifluoroacetic acid?
pentan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 201.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).