(5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine

C16H15F3N2S — CID 144942818

IUPAC(5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine
SMILESC#C[C@]1(c2ccccc2F)N=C(N)S[C@H](C)C12CC(F)(F)C2
InChIInChI=1S/C16H15F3N2S/c1-3-16(11-6-4-5-7-12(11)17)14(8-15(18,19)9-14)10(2)22-13(20)21-16/h1,4-7,10H,8-9H2,2H3,(H2,20,21)/t10-,16-/m1/s1
InChIKeyUFNXURWZHJXBKM-QLJPJBMISA-N
MW324.37 g/mol
LogP3.52
Rot. Bonds1

About (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine

(5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine (PubChem CID 144942818) has the molecular formula C16H15F3N2S and a molecular weight of 324.37 g/mol. Its IUPAC name is (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine.

Molecular Properties

Compound Name(5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine
PubChem CID144942818
Molecular FormulaC16H15F3N2S
Molecular Weight324.37 g/mol
Exact Mass324.09
IUPAC Name(5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine
SMILESC#C[C@]1(c2ccccc2F)N=C(N)S[C@H](C)C12CC(F)(F)C2
InChIInChI=1S/C16H15F3N2S/c1-3-16(11-6-4-5-7-12(11)17)14(8-15(18,19)9-14)10(2)22-13(20)21-16/h1,4-7,10H,8-9H2,2H3,(H2,20,21)/t10-,16-/m1/s1
InChIKeyUFNXURWZHJXBKM-QLJPJBMISA-N
XLogP3.52
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-4-(2-fluorophenyl)-6-(2-methoxyethyl)-5,6-dihydro-1,3-thiazin-2-amine
CID 123562240
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CID 143968493
(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
CID 71202291
8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 67478082
(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
CID 70259386
(5S)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 70229637
(3S)-3-(fluoromethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728108
(2R,3S)-3-(2-fluorophenyl)-2-methylthiolan-3-ol
CID 124681288
4-fluoro-1-(2-fluorophenyl)-4-methylcyclohexan-1-amine
CID 115034996
3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
CID 3836304
6-(2-fluorophenyl)-6-methyl-7H-pyrazolo[1,5-a]pyrazin-4-amine
CID 174695068
1,1-difluoro-2'-methylspiro[cyclobutane-3,9'-fluorene]
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Frequently Asked Questions

What is the IUPAC name of (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine?
The IUPAC name of (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine (CID 144942818) is (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine.
What is the SMILES notation for (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine?
The canonical SMILES for (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine is C#C[C@]1(c2ccccc2F)N=C(N)S[C@H](C)C12CC(F)(F)C2.
What is the InChIKey of (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine?
The InChIKey is UFNXURWZHJXBKM-QLJPJBMISA-N. The full InChI is InChI=1S/C16H15F3N2S/c1-3-16(11-6-4-5-7-12(11)17)14(8-15(18,19)9-14)10(2)22-13(20)21-16/h1,4-7,10H,8-9H2,2H3,(H2,20,21)/t10-,16-/m1/s1.
What are the key properties of (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine?
(5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine has a molecular weight of 324.37 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-9-ethynyl-2,2-difluoro-9-(2-fluorophenyl)-5-methyl-6-thia-8-azaspiro[3.5]non-7-en-7-amine is sourced from PubChem (CID 144942818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).