2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid

C9H14F3NO4 — CID 174175671

IUPAC2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=CCCC(NC)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-3-4-5-6(8-2)7(9)10;3-2(4,5)1(6)7/h3,6,8H,1,4-5H2,2H3,(H,9,10);(H,6,7)
InChIKeySAIFTTQMOROYLH-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.26
Rot. Bonds5

About 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid

2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 174175671) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID174175671
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=CCCC(NC)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-3-4-5-6(8-2)7(9)10;3-2(4,5)1(6)7/h3,6,8H,1,4-5H2,2H3,(H,9,10);(H,6,7)
InChIKeySAIFTTQMOROYLH-UHFFFAOYSA-N
XLogP1.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluorohept-6-en-1-yl)-L-valine
CID 44221525
2-(1,1,1-Trifluorooct-7-en-2-ylamino)butanoic acid
CID 118665947
(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 121457049
(2,2,2-trifluoroacetyl) (2S)-2-(methylamino)hex-5-enoate
CID 174175668
tert-butyl (2S)-2-(methylamino)hex-5-enoate;2,2,2-trifluoroacetic acid
CID 175991630
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
(2S)-2-(2,2,2-trifluoroacetamido)hex-5-enoic acid
CID 12039144
2-(4,4,4-Trifluorobutanoylamino)pent-4-enoic acid
CID 81768277
2-Methyl-2-(2,2,2-trifluoroethylamino)hex-5-enoic acid
CID 104656057
4,4,4-Trifluoro-2-(pent-4-enoylamino)butanoic acid
CID 121642707
2-[[3-Oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hex-5-enoic acid
CID 121891276

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid (CID 174175671) is 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid is C=CCCC(NC)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SAIFTTQMOROYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c1-3-4-5-6(8-2)7(9)10;3-2(4,5)1(6)7/h3,6,8H,1,4-5H2,2H3,(H,9,10);(H,6,7).
What are the key properties of 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid?
2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174175671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).