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

C14H17F2N3OS — CID 118866123

IUPAC(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2
InChIInChI=1S/C14H17F2N3OS/c1-20-7-13-5-11(13)14(6-15,19-12(18)21-13)9-4-8(17)2-3-10(9)16/h2-4,11H,5-7,17H2,1H3,(H2,18,19)/t11-,13-,14-/m1/s1
InChIKeyWGSJIEKBMJWDMB-MRVWCRGKSA-N
MW313.37 g/mol
LogP2.04
Rot. Bonds4

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

(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866123) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(methoxymethyl)-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-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118866123
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOC[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2
InChIInChI=1S/C14H17F2N3OS/c1-20-7-13-5-11(13)14(6-15,19-12(18)21-13)9-4-8(17)2-3-10(9)16/h2-4,11H,5-7,17H2,1H3,(H2,18,19)/t11-,13-,14-/m1/s1
InChIKeyWGSJIEKBMJWDMB-MRVWCRGKSA-N
XLogP2.04
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.04
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-(methoxymethyl)-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-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866123) is (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is COC[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-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is WGSJIEKBMJWDMB-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-20-7-13-5-11(13)14(6-15,19-12(18)21-13)9-4-8(17)2-3-10(9)16/h2-4,11H,5-7,17H2,1H3,(H2,18,19)/t11-,13-,14-/m1/s1.
What are the key properties of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 313.37 g/mol, XLogP of 2.04, 4 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-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).