(E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid

C8H12F3NO2 — CID 82534486

IUPAC(E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid
SMILESCN(C)C/C(=C/C(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-12(2)5-6(3-7(13)14)4-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14)/b6-3+
InChIKeyOAXWCTZRTJIFPU-ZZXKWVIFSA-N
MW211.18 g/mol
LogP1.51
Rot. Bonds4

About (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid

(E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid (PubChem CID 82534486) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid
PubChem CID82534486
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid
SMILESCN(C)C/C(=C/C(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-12(2)5-6(3-7(13)14)4-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14)/b6-3+
InChIKeyOAXWCTZRTJIFPU-ZZXKWVIFSA-N
XLogP1.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
CID 21757416
but-2-enedioic acid;2,2,2-trifluoro-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
CID 67880222
3-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77005830
4-[Ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
CID 77005976
3-Methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77006023
3-Methyl-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 77073398
2-Ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77101309
2-Ethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77101326
2-Ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77101660
2-Ethyl-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 77101791
(Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid
CID 82534483
(E)-5-piperidin-1-yl-3-(trifluoromethyl)pent-2-enoic acid
CID 82534913

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid?
The IUPAC name of (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid (CID 82534486) is (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid.
What is the SMILES notation for (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid?
The canonical SMILES for (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid is CN(C)C/C(=C/C(=O)O)CC(F)(F)F.
What is the InChIKey of (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid?
The InChIKey is OAXWCTZRTJIFPU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-12(2)5-6(3-7(13)14)4-8(9,10)11/h3H,4-5H2,1-2H3,(H,13,14)/b6-3+.
What are the key properties of (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid?
(E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(dimethylamino)methyl]-5,5,5-trifluoropent-2-enoic acid is sourced from PubChem (CID 82534486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).