2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate

C10H11FN2O4 — CID 22475349

IUPAC2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate
SMILESCC(=O)OCCc1c([N+](=O)[O-])ccc(N)c1F
InChIInChI=1S/C10H11FN2O4/c1-6(14)17-5-4-7-9(13(15)16)3-2-8(12)10(7)11/h2-3H,4-5,12H2,1H3
InChIKeyRVMBKXDPFCNDKF-UHFFFAOYSA-N
MW242.21 g/mol
LogP1.42
Rot. Bonds4

About 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate

2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate (PubChem CID 22475349) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate.

Molecular Properties

Compound Name2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate
PubChem CID22475349
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate
SMILESCC(=O)OCCc1c([N+](=O)[O-])ccc(N)c1F
InChIInChI=1S/C10H11FN2O4/c1-6(14)17-5-4-7-9(13(15)16)3-2-8(12)10(7)11/h2-3H,4-5,12H2,1H3
InChIKeyRVMBKXDPFCNDKF-UHFFFAOYSA-N
XLogP1.42
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate?
The IUPAC name of 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate (CID 22475349) is 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate.
What is the SMILES notation for 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate?
The canonical SMILES for 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate is CC(=O)OCCc1c([N+](=O)[O-])ccc(N)c1F.
What is the InChIKey of 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate?
The InChIKey is RVMBKXDPFCNDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-6(14)17-5-4-7-9(13(15)16)3-2-8(12)10(7)11/h2-3H,4-5,12H2,1H3.
What are the key properties of 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate?
2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate has a molecular weight of 242.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-fluoro-6-nitrophenyl)ethyl acetate is sourced from PubChem (CID 22475349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).