(2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid

C13H14F3NO2 — CID 162608381

IUPAC(2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid
SMILESC=C(C#CC[C@H](N)C(=O)O)/C=C\C(=C/C)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-10(13(14,15)16)8-7-9(2)5-4-6-11(17)12(18)19/h3,7-8,11H,2,6,17H2,1H3,(H,18,19)/b8-7-,10-3+/t11-/m0/s1
InChIKeyOQBGBRQOAATRRY-XJLHFKKWSA-N
MW273.25 g/mol
LogP2.41
Rot. Bonds4

About (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid

(2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid (PubChem CID 162608381) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid.

Molecular Properties

Compound Name(2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid
PubChem CID162608381
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid
SMILESC=C(C#CC[C@H](N)C(=O)O)/C=C\C(=C/C)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-10(13(14,15)16)8-7-9(2)5-4-6-11(17)12(18)19/h3,7-8,11H,2,6,17H2,1H3,(H,18,19)/b8-7-,10-3+/t11-/m0/s1
InChIKeyOQBGBRQOAATRRY-XJLHFKKWSA-N
XLogP2.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-aminohept-4-ynoic acid
CID 129155198
(3Z,5E)-N-methyl-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienamide
CID 162732262
(2R,4S)-2,4-diamino-5,5,5-trifluoropentanoic acid
CID 95241054
2-amino-4-ethylidenehept-5-enoic acid
CID 123282783
(2S)-2-amino-4-fluoropent-4-enoic acid
CID 11240496
(2S)-2-amino-4-methylhex-4-enoic acid
CID 70268414
2-amino-4,4-difluoropentanoic acid;hydrochloride
CID 87665395
(2S)-2-aminobutanoic acid;2,2,2-trifluoroacetaldehyde
CID 91416142
(2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid
CID 162169664
(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid
CID 88979266
(4Z)-2-amino-4-ethylidenepentanedioic acid
CID 57449464

Frequently Asked Questions

What is the IUPAC name of (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid?
The IUPAC name of (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid (CID 162608381) is (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid.
What is the SMILES notation for (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid?
The canonical SMILES for (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid is C=C(C#CC[C@H](N)C(=O)O)/C=C\C(=C/C)C(F)(F)F.
What is the InChIKey of (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid?
The InChIKey is OQBGBRQOAATRRY-XJLHFKKWSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-10(13(14,15)16)8-7-9(2)5-4-6-11(17)12(18)19/h3,7-8,11H,2,6,17H2,1H3,(H,18,19)/b8-7-,10-3+/t11-/m0/s1.
What are the key properties of (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid?
(2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7Z,9E)-2-amino-6-methylidene-9-(trifluoromethyl)undeca-7,9-dien-4-ynoic acid is sourced from PubChem (CID 162608381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).