(2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid

C9H12F3NO2 — CID 144916789

IUPAC(2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(\NC)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-3-4-6(9(10,11)12)5-7(13-2)8(14)15/h4-5,13H,3H2,1-2H3,(H,14,15)/b6-4-,7-5-
InChIKeyQNZPMERIDNDTHE-PEPZGXQESA-N
MW223.19 g/mol
LogP2.07
Rot. Bonds4

About (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid

(2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid (PubChem CID 144916789) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
PubChem CID144916789
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name(2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(\NC)C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-3-4-6(9(10,11)12)5-7(13-2)8(14)15/h4-5,13H,3H2,1-2H3,(H,14,15)/b6-4-,7-5-
InChIKeyQNZPMERIDNDTHE-PEPZGXQESA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
CID 138703093
(4E)-5-ethyl-4-(fluoromethylidene)-1H-pyridine-2-carboxylic acid
CID 144168261
5,5,5-Trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
CID 154318379
(2Z)-2-[amino(methyl)amino]-5,5-difluoro-6-methyl-4-methylidenehepta-2,6-dienoic acid
CID 155280857
3-Ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid
CID 155280949
(2Z)-2-(methylamino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 155280967
4-(Trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid
CID 166774497
(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
4-Methyl-1,2-dihydropyridine-6-carboxylic acid
CID 144073146
ethane;(2Z)-2-(methylamino)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)acetic acid
CID 144328628

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid (CID 144916789) is (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid is CC/C=C(/C=C(\NC)C(=O)O)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The InChIKey is QNZPMERIDNDTHE-PEPZGXQESA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-3-4-6(9(10,11)12)5-7(13-2)8(14)15/h4-5,13H,3H2,1-2H3,(H,14,15)/b6-4-,7-5-.
What are the key properties of (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid?
(2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid has a molecular weight of 223.19 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 144916789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).