(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C13H15F2N3S — CID 145015765

IUPAC(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@H]1[C@@H]2SC(N)=N[C@](CF)(c3cc(N)ccc3F)[C@H]12
InChIInChI=1S/C13H15F2N3S/c1-6-10-11(6)19-12(17)18-13(10,5-14)8-4-7(16)2-3-9(8)15/h2-4,6,10-11H,5,16H2,1H3,(H2,17,18)/t6-,10+,11-,13+/m0/s1
InChIKeyVNZJEHHOTOJNAG-BGTRIHLQSA-N
MW283.35 g/mol
LogP2.27
Rot. Bonds2

About (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 145015765) has the molecular formula C13H15F2N3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID145015765
Molecular FormulaC13H15F2N3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@H]1[C@@H]2SC(N)=N[C@](CF)(c3cc(N)ccc3F)[C@H]12
InChIInChI=1S/C13H15F2N3S/c1-6-10-11(6)19-12(17)18-13(10,5-14)8-4-7(16)2-3-9(8)15/h2-4,6,10-11H,5,16H2,1H3,(H2,17,18)/t6-,10+,11-,13+/m0/s1
InChIKeyVNZJEHHOTOJNAG-BGTRIHLQSA-N
XLogP2.27
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 126488035
(1S,5S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488038
2-[(1S,5S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
CID 130435020
(4S,5S)-4-(5-amino-2-fluorophenyl)-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 86672009
3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile
CID 118866652
(5S,6R)-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145015610
methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate
CID 118884919
4-fluoro-3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)aniline
CID 14708881
4-(5-amino-2-fluorophenyl)-4-ethenyl-6-(2-methoxyethyl)-5,6-dihydro-1,3-thiazin-2-amine
CID 123453243
methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118866027
(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol
CID 58377103
(5S,6S)-5-[5-[(3-chloropyrido[2,3-d]pyridazin-8-yl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435135

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 145015765) is (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@@H]1[C@@H]2SC(N)=N[C@](CF)(c3cc(N)ccc3F)[C@H]12.
What is the InChIKey of (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is VNZJEHHOTOJNAG-BGTRIHLQSA-N. The full InChI is InChI=1S/C13H15F2N3S/c1-6-10-11(6)19-12(17)18-13(10,5-14)8-4-7(16)2-3-9(8)15/h2-4,6,10-11H,5,16H2,1H3,(H2,17,18)/t6-,10+,11-,13+/m0/s1.
What are the key properties of (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 283.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 145015765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).