2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid

C9H14F3NO2 — CID 104656057

IUPAC2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid
SMILESC=CCCC(C)(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2/c1-3-4-5-8(2,7(14)15)13-6-9(10,11)12/h3,13H,1,4-6H2,2H3,(H,14,15)
InChIKeyVNTWRCNDVBGJSE-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.95
Rot. Bonds6

About 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid

2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid (PubChem CID 104656057) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid
PubChem CID104656057
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid
SMILESC=CCCC(C)(NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2/c1-3-4-5-8(2,7(14)15)13-6-9(10,11)12/h3,13H,1,4-6H2,2H3,(H,14,15)
InChIKeyVNTWRCNDVBGJSE-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-4-methyl-2-(pent-4-enamido)pentanoic acid
CID 12165538
N-(2,2-difluorohept-6-en-1-yl)-L-valine
CID 44221525
2-Ethenyl-2-fluoro-1-(methylamino)cyclopropane-1-carboxylic acid
CID 66893376
3-Methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
CID 74955410
(2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
CID 118665874
2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5,5-difluoro-4,4-dimethylpentanoic acid
CID 145300792
2-(Methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid
CID 174175671
2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyridine-2-carboxylic acid
CID 174658859
2-(1,2,2-trifluoroethyl)-3,4-dihydro-1H-pyridine-2-carboxylic acid
CID 174658860
2-Ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 177768266
(2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
CID 11075518
Leucine, 4-fluoro-N-(1-oxo-4-pentenyl)-
CID 11390611

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid (CID 104656057) is 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid is C=CCCC(C)(NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid?
The InChIKey is VNTWRCNDVBGJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-3-4-5-8(2,7(14)15)13-6-9(10,11)12/h3,13H,1,4-6H2,2H3,(H,14,15).
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid?
2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid has a molecular weight of 225.21 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid is sourced from PubChem (CID 104656057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).