5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid

C7H10F3NO2 — CID 154318379

IUPAC5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
SMILESCNC(C(=O)O)=C(C)CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-4(3-7(8,9)10)5(11-2)6(12)13/h11H,3H2,1-2H3,(H,12,13)
InChIKeyYQAYTXYJEWXQKH-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.52
Rot. Bonds3

About 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid

5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid (PubChem CID 154318379) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
PubChem CID154318379
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
SMILESCNC(C(=O)O)=C(C)CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-4(3-7(8,9)10)5(11-2)6(12)13/h11H,3H2,1-2H3,(H,12,13)
InChIKeyYQAYTXYJEWXQKH-UHFFFAOYSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
CID 53430216
(Z)-2-ethyl-4,4,4-trifluoro-3-(methylamino)but-2-enoic acid
CID 89438603
(2Z)-2-(methylamino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 155280967
(2Z,4E)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 171794428
(E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
CID 172855381
4,5,5-Trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
CID 173273229
(2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916789
(E)-2-amino-5,5,5-trifluoro-3-methylpent-2-enoic acid
CID 150420521
5,5,5-Trifluoro-3-methyl-2-(methylamino)pent-2-enoate
CID 154318378
3-Methyl-2-(methylamino)but-2-enoic acid
CID 17943994
3-Methyl-2-(methylamino)hept-2-enoic acid
CID 175709607

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid?
The IUPAC name of 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid (CID 154318379) is 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid.
What is the SMILES notation for 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid?
The canonical SMILES for 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid is CNC(C(=O)O)=C(C)CC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid?
The InChIKey is YQAYTXYJEWXQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-4(3-7(8,9)10)5(11-2)6(12)13/h11H,3H2,1-2H3,(H,12,13).
What are the key properties of 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid?
5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid is sourced from PubChem (CID 154318379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).