prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid

C9H14F3NO2 — CID 174699092

IUPACprop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid
SMILESC=CCN.CC(=CCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O2.C3H7N/c1-4(5(10)11)2-3-6(7,8)9;1-2-3-4/h2H,3H2,1H3,(H,10,11);2H,1,3-4H2
InChIKeyCPPWWGBMOKIQQF-UHFFFAOYSA-N
MW225.21 g/mol
LogP2.10
Rot. Bonds3

About prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid

prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid (PubChem CID 174699092) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid.

Molecular Properties

Compound Nameprop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid
PubChem CID174699092
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Nameprop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid
SMILESC=CCN.CC(=CCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O2.C3H7N/c1-4(5(10)11)2-3-6(7,8)9;1-2-3-4/h2H,3H2,1H3,(H,10,11);2H,1,3-4H2
InChIKeyCPPWWGBMOKIQQF-UHFFFAOYSA-N
XLogP2.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid?
The IUPAC name of prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid (CID 174699092) is prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid.
What is the SMILES notation for prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid?
The canonical SMILES for prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid is C=CCN.CC(=CCC(F)(F)F)C(=O)O.
What is the InChIKey of prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid?
The InChIKey is CPPWWGBMOKIQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2.C3H7N/c1-4(5(10)11)2-3-6(7,8)9;1-2-3-4/h2H,3H2,1H3,(H,10,11);2H,1,3-4H2.
What are the key properties of prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid?
prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid has a molecular weight of 225.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid is sourced from PubChem (CID 174699092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).