(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine

C11H19FN2O3 — CID 129313193

IUPAC(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine
SMILESCC/C=C(\C=C/C[N+](=O)[O-])C(OC)C(N)CF
InChIInChI=1S/C11H19FN2O3/c1-3-5-9(6-4-7-14(15)16)11(17-2)10(13)8-12/h4-6,10-11H,3,7-8,13H2,1-2H3/b6-4-,9-5+
InChIKeyNLYGTTCZFCMKBF-QUNSIMLLSA-N
MW246.28 g/mol
LogP1.47
Rot. Bonds8

About (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine

(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine (PubChem CID 129313193) has the molecular formula C11H19FN2O3 and a molecular weight of 246.28 g/mol. Its IUPAC name is (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine.

Molecular Properties

Compound Name(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine
PubChem CID129313193
Molecular FormulaC11H19FN2O3
Molecular Weight246.28 g/mol
Exact Mass246.14
IUPAC Name(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine
SMILESCC/C=C(\C=C/C[N+](=O)[O-])C(OC)C(N)CF
InChIInChI=1S/C11H19FN2O3/c1-3-5-9(6-4-7-14(15)16)11(17-2)10(13)8-12/h4-6,10-11H,3,7-8,13H2,1-2H3/b6-4-,9-5+
InChIKeyNLYGTTCZFCMKBF-QUNSIMLLSA-N
XLogP1.47
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine?
The IUPAC name of (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine (CID 129313193) is (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine.
What is the SMILES notation for (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine?
The canonical SMILES for (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine is CC/C=C(\C=C/C[N+](=O)[O-])C(OC)C(N)CF.
What is the InChIKey of (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine?
The InChIKey is NLYGTTCZFCMKBF-QUNSIMLLSA-N. The full InChI is InChI=1S/C11H19FN2O3/c1-3-5-9(6-4-7-14(15)16)11(17-2)10(13)8-12/h4-6,10-11H,3,7-8,13H2,1-2H3/b6-4-,9-5+.
What are the key properties of (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine?
(E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine has a molecular weight of 246.28 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-fluoro-3-methoxy-4-[(Z)-3-nitroprop-1-enyl]hept-4-en-2-amine is sourced from PubChem (CID 129313193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).