(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C16H21F2N3OS — CID 118866294

IUPAC(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC(C)OC[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2
InChIInChI=1S/C16H21F2N3OS/c1-9(2)22-8-15-6-13(15)16(7-17,21-14(20)23-15)11-5-10(19)3-4-12(11)18/h3-5,9,13H,6-8,19H2,1-2H3,(H2,20,21)/t13-,15-,16-/m1/s1
InChIKeyUSZYPJMETDQOCF-FVQBIDKESA-N
MW341.43 g/mol
LogP2.82
Rot. Bonds5

About (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866294) has the molecular formula C16H21F2N3OS and a molecular weight of 341.43 g/mol. Its IUPAC name is (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118866294
Molecular FormulaC16H21F2N3OS
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC(C)OC[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2
InChIInChI=1S/C16H21F2N3OS/c1-9(2)22-8-15-6-13(15)16(7-17,21-14(20)23-15)11-5-10(19)3-4-12(11)18/h3-5,9,13H,6-8,19H2,1-2H3,(H2,20,21)/t13-,15-,16-/m1/s1
InChIKeyUSZYPJMETDQOCF-FVQBIDKESA-N
XLogP2.82
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866294) is (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is CC(C)OC[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is USZYPJMETDQOCF-FVQBIDKESA-N. The full InChI is InChI=1S/C16H21F2N3OS/c1-9(2)22-8-15-6-13(15)16(7-17,21-14(20)23-15)11-5-10(19)3-4-12(11)18/h3-5,9,13H,6-8,19H2,1-2H3,(H2,20,21)/t13-,15-,16-/m1/s1.
What are the key properties of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 341.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(propan-2-yloxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).