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

C7H10F3NO2 — CID 172855381

IUPAC(E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
SMILESCN/C(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)/b5-4+
InChIKeyYQAYTXYJEWXQKH-SNAWJCMRSA-N
MW197.16 g/mol
LogP1.52
Rot. Bonds3

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

(E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid (PubChem CID 172855381) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
PubChem CID172855381
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name(E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
SMILESCN/C(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)/b5-4+
InChIKeyYQAYTXYJEWXQKH-SNAWJCMRSA-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

2,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747
(Z)-1,1,1-trifluoro-5-methoxyhex-4-en-3-one
CID 162622966
1,1,1,7,7,7-hexafluoroheptane-3,5-dione
CID 130398258
N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate
CID 172820784
4-chloro-1,1,1-trifluoropentan-3-one
CID 146236110
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
1,1,1-trifluorohex-3-en-3-ylphosphonic acid
CID 123754543
4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid
CID 91387261
phosphorous acid;4,4,4-trifluoro-2-methylidenebutanoic acid
CID 157210793
(3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione
CID 124638793
2-[[2-(methylamino)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115574816

Frequently Asked Questions

What is the IUPAC name of (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid?
The IUPAC name of (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid (CID 172855381) is (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid.
What is the SMILES notation for (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid?
The canonical SMILES for (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid is CN/C(C(=O)O)=C(\C)CC(F)(F)F.
What is the InChIKey of (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid?
The InChIKey is YQAYTXYJEWXQKH-SNAWJCMRSA-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)/b5-4+.
What are the key properties of (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid?
(E)-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 (E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid is sourced from PubChem (CID 172855381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).