(Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid

C9H14F3NO2 — CID 82534483

IUPAC(Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid
SMILESCN(C)CC/C(=C/C(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-13(2)4-3-7(5-8(14)15)6-9(10,11)12/h5H,3-4,6H2,1-2H3,(H,14,15)/b7-5-
InChIKeyASHQVTVMLOAUMH-ALCCZGGFSA-N
MW225.21 g/mol
LogP1.90
Rot. Bonds5

About (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid

(Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid (PubChem CID 82534483) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid
PubChem CID82534483
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name(Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid
SMILESCN(C)CC/C(=C/C(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-13(2)4-3-7(5-8(14)15)6-9(10,11)12/h5H,3-4,6H2,1-2H3,(H,14,15)/b7-5-
InChIKeyASHQVTVMLOAUMH-ALCCZGGFSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Methylpiperidin-4-ylidene)acetic acid
CID 6484196
(E)-8-(dimethylamino)-4,4-difluorooct-2-enoic acid
CID 18321745
(E)-7-(dimethylamino)-4,4-difluorohept-2-enoic acid
CID 18321747
8-(Dimethylamino)-4,4-difluorooct-2-enoic acid
CID 73437209
7-(Dimethylamino)-4,4-difluorohept-2-enoic acid
CID 73437210
2-[1-(2,2,2-Trifluoroacetyl)piperidin-4-ylidene]acetic acid
CID 87105161
(E)-5-(4,4-difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219831
(E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219838
(E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219878
5-(4,4-Difluoropiperidin-1-yl)pent-2-enoic acid
CID 153691367
5-(3,3-Difluoropiperidin-1-yl)pent-2-enoic acid
CID 153691371
5-(2,2-Difluoropiperidin-1-yl)pent-2-enoic acid
CID 173693517

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid?
The IUPAC name of (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid (CID 82534483) is (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid?
The canonical SMILES for (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid is CN(C)CC/C(=C/C(=O)O)CC(F)(F)F.
What is the InChIKey of (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid?
The InChIKey is ASHQVTVMLOAUMH-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-13(2)4-3-7(5-8(14)15)6-9(10,11)12/h5H,3-4,6H2,1-2H3,(H,14,15)/b7-5-.
What are the key properties of (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid?
(Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid has a molecular weight of 225.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(dimethylamino)ethyl]-5,5,5-trifluoropent-2-enoic acid is sourced from PubChem (CID 82534483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).