(2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide

C9H11FN2O2 — CID 89038892

IUPAC(2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide
SMILESN[C@H](C(=O)NC=O)C1=CC=C(F)CC1
InChIInChI=1S/C9H11FN2O2/c10-7-3-1-6(2-4-7)8(11)9(14)12-5-13/h1,3,5,8H,2,4,11H2,(H,12,13,14)/t8-/m0/s1
InChIKeyTUBOOQPYIQCJQR-QMMMGPOBSA-N
MW198.20 g/mol
LogP0.16
Rot. Bonds3

About (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide

(2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide (PubChem CID 89038892) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide
PubChem CID89038892
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name(2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide
SMILESN[C@H](C(=O)NC=O)C1=CC=C(F)CC1
InChIInChI=1S/C9H11FN2O2/c10-7-3-1-6(2-4-7)8(11)9(14)12-5-13/h1,3,5,8H,2,4,11H2,(H,12,13,14)/t8-/m0/s1
InChIKeyTUBOOQPYIQCJQR-QMMMGPOBSA-N
XLogP0.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide?
The IUPAC name of (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide (CID 89038892) is (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide.
What is the SMILES notation for (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide?
The canonical SMILES for (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide is N[C@H](C(=O)NC=O)C1=CC=C(F)CC1.
What is the InChIKey of (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide?
The InChIKey is TUBOOQPYIQCJQR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-7-3-1-6(2-4-7)8(11)9(14)12-5-13/h1,3,5,8H,2,4,11H2,(H,12,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide?
(2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide has a molecular weight of 198.20 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-formylacetamide is sourced from PubChem (CID 89038892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).