N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine

C18H27FN2O2 — CID 142457107

IUPACN-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine
SMILESCCC/C(=C\C=C(\C)NO)c1ccc(C(OC)C(N)CF)cc1
InChIInChI=1S/C18H27FN2O2/c1-4-5-14(7-6-13(2)21-22)15-8-10-16(11-9-15)18(23-3)17(20)12-19/h6-11,17-18,21-22H,4-5,12,20H2,1-3H3/b13-6-,14-7+
InChIKeyFVAXAFCZBWBVJF-SBLPDQQFSA-N
MW322.42 g/mol
LogP3.74
Rot. Bonds9

About N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine

N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine (PubChem CID 142457107) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine
PubChem CID142457107
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC NameN-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine
SMILESCCC/C(=C\C=C(\C)NO)c1ccc(C(OC)C(N)CF)cc1
InChIInChI=1S/C18H27FN2O2/c1-4-5-14(7-6-13(2)21-22)15-8-10-16(11-9-15)18(23-3)17(20)12-19/h6-11,17-18,21-22H,4-5,12,20H2,1-3H3/b13-6-,14-7+
InChIKeyFVAXAFCZBWBVJF-SBLPDQQFSA-N
XLogP3.74
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine?
The IUPAC name of N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine (CID 142457107) is N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine.
What is the SMILES notation for N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine?
The canonical SMILES for N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine is CCC/C(=C\C=C(\C)NO)c1ccc(C(OC)C(N)CF)cc1.
What is the InChIKey of N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine?
The InChIKey is FVAXAFCZBWBVJF-SBLPDQQFSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-4-5-14(7-6-13(2)21-22)15-8-10-16(11-9-15)18(23-3)17(20)12-19/h6-11,17-18,21-22H,4-5,12,20H2,1-3H3/b13-6-,14-7+.
What are the key properties of N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine?
N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine has a molecular weight of 322.42 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]octa-2,4-dien-2-yl]hydroxylamine is sourced from PubChem (CID 142457107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).