(E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid

C11H16F3NO3 — CID 134919044

IUPAC(E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid
SMILESCC/C=C/[C@H](C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H16F3NO3/c1-4-5-6-7(2)10(3,9(17)18)15-8(16)11(12,13)14/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+/t7-,10-/m0/s1
InChIKeyZVNSOFKBXLBZIE-JPWADCQBSA-N
MW267.25 g/mol
LogP2.11
Rot. Bonds5

About (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid

(E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid (PubChem CID 134919044) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid
PubChem CID134919044
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name(E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid
SMILESCC/C=C/[C@H](C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H16F3NO3/c1-4-5-6-7(2)10(3,9(17)18)15-8(16)11(12,13)14/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+/t7-,10-/m0/s1
InChIKeyZVNSOFKBXLBZIE-JPWADCQBSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.11
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

2,2,2-trifluoro-N-[(Z)-2-methylhex-3-en-2-yl]acetamide
CID 163696706
(E)-2,2-difluorohex-3-enoic acid
CID 21432334
2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid chloride
CID 86602100
butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 592907
4,4,5-trimethylnona-2,6-diene
CID 173213239
N-ethyl-2,2,2-trifluoroacetamide
CID 581108
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 62043301
3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167738894
N-(1-amino-2-methylpropan-2-yl)-2,2,2-trifluoroacetamide
CID 63193771
N-(1-ethoxyethylsulfonyl)-2,2,2-trifluoroacetamide
CID 90380771

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid?
The IUPAC name of (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid (CID 134919044) is (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid.
What is the SMILES notation for (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid?
The canonical SMILES for (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid is CC/C=C/[C@H](C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid?
The InChIKey is ZVNSOFKBXLBZIE-JPWADCQBSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-4-5-6-7(2)10(3,9(17)18)15-8(16)11(12,13)14/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+/t7-,10-/m0/s1.
What are the key properties of (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid?
(E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid has a molecular weight of 267.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoic acid is sourced from PubChem (CID 134919044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).