N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid

C8H12F3NO2 — CID 86195184

IUPACN-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
SMILESC=CCNCC=C.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11N.C2HF3O2/c1-3-5-7-6-4-2;3-2(4,5)1(6)7/h3-4,7H,1-2,5-6H2;(H,6,7)
InChIKeyCEIHGHWITAXMQR-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.58
Rot. Bonds4

About N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid

N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 86195184) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
PubChem CID86195184
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC NameN-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
SMILESC=CCNCC=C.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11N.C2HF3O2/c1-3-5-7-6-4-2;3-2(4,5)1(6)7/h3-4,7H,1-2,5-6H2;(H,6,7)
InChIKeyCEIHGHWITAXMQR-UHFFFAOYSA-N
XLogP1.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid (CID 86195184) is N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid is C=CCNCC=C.O=C(O)C(F)(F)F.
What is the InChIKey of N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CEIHGHWITAXMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C2HF3O2/c1-3-5-7-6-4-2;3-2(4,5)1(6)7/h3-4,7H,1-2,5-6H2;(H,6,7).
What are the key properties of N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid?
N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 211.18 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylprop-2-en-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86195184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).