(2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine

C15H19F3N2S — CID 171542501

IUPAC(2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine
SMILESN[C@H](CCN1CC2(C1)CC2(F)F)CSc1ccc(F)cc1
InChIInChI=1S/C15H19F3N2S/c16-11-1-3-13(4-2-11)21-7-12(19)5-6-20-9-14(10-20)8-15(14,17)18/h1-4,12H,5-10,19H2/t12-/m1/s1
InChIKeyWLWQIYLXJQUUCF-GFCCVEGCSA-N
MW316.39 g/mol
LogP2.98
Rot. Bonds6

About (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine

(2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine (PubChem CID 171542501) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name(2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine
PubChem CID171542501
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name(2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine
SMILESN[C@H](CCN1CC2(C1)CC2(F)F)CSc1ccc(F)cc1
InChIInChI=1S/C15H19F3N2S/c16-11-1-3-13(4-2-11)21-7-12(19)5-6-20-9-14(10-20)8-15(14,17)18/h1-4,12H,5-10,19H2/t12-/m1/s1
InChIKeyWLWQIYLXJQUUCF-GFCCVEGCSA-N
XLogP2.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The IUPAC name of (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine (CID 171542501) is (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine.
What is the SMILES notation for (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The canonical SMILES for (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine is N[C@H](CCN1CC2(C1)CC2(F)F)CSc1ccc(F)cc1.
What is the InChIKey of (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The InChIKey is WLWQIYLXJQUUCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F3N2S/c16-11-1-3-13(4-2-11)21-7-12(19)5-6-20-9-14(10-20)8-15(14,17)18/h1-4,12H,5-10,19H2/t12-/m1/s1.
What are the key properties of (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine?
(2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine has a molecular weight of 316.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-1-(4-fluorophenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 171542501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).