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

C13H14F3N3S — CID 118865874

IUPAC(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C13H14F3N3S/c1-12(7-4-6(17)2-3-8(7)14)9-5-13(9,10(15)16)20-11(18)19-12/h2-4,9-10H,5,17H2,1H3,(H2,18,19)/t9-,12+,13-/m0/s1
InChIKeyRLBLUSDMMFFCRJ-BIMULSAOSA-N
MW301.34 g/mol
LogP2.71
Rot. Bonds2

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

(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118865874) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118865874
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C13H14F3N3S/c1-12(7-4-6(17)2-3-8(7)14)9-5-13(9,10(15)16)20-11(18)19-12/h2-4,9-10H,5,17H2,1H3,(H2,18,19)/t9-,12+,13-/m0/s1
InChIKeyRLBLUSDMMFFCRJ-BIMULSAOSA-N
XLogP2.71
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118865874) is (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-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)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@]1(c2cc(N)ccc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.
What is the InChIKey of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is RLBLUSDMMFFCRJ-BIMULSAOSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-12(7-4-6(17)2-3-8(7)14)9-5-13(9,10(15)16)20-11(18)19-12/h2-4,9-10H,5,17H2,1H3,(H2,18,19)/t9-,12+,13-/m0/s1.
What are the key properties of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 301.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118865874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).