(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid

C15H16F3NO4 — CID 120692686

IUPAC(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H16F3NO4/c1-2-3-7-12(14(21)22)19-13(20)9-23-11-6-4-5-10(8-11)15(16,17)18/h2-6,8,12H,7,9H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeyGNCUAQZXPRYFFF-NSCUHMNNSA-N
MW331.29 g/mol
LogP2.62
Rot. Bonds7

About (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid

(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid (PubChem CID 120692686) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
PubChem CID120692686
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H16F3NO4/c1-2-3-7-12(14(21)22)19-13(20)9-23-11-6-4-5-10(8-11)15(16,17)18/h2-6,8,12H,7,9H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeyGNCUAQZXPRYFFF-NSCUHMNNSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119361630
N-benzhydryl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758154
N-[(2R)-4-methyl-4-phenylpentan-2-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758350
(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692841
(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692951
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
CID 120693475
N-[1-(2-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 112778632
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627
N-[(1S)-1-(furan-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9481831
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid (CID 120692686) is (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid?
The InChIKey is GNCUAQZXPRYFFF-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-2-3-7-12(14(21)22)19-13(20)9-23-11-6-4-5-10(8-11)15(16,17)18/h2-6,8,12H,7,9H2,1H3,(H,19,20)(H,21,22)/b3-2+.
What are the key properties of (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid has a molecular weight of 331.29 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).