(2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine

C14H19F3N2OS — CID 171542638

IUPAC(2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine
SMILESN[C@H](CCN1CC(OC(F)F)C1)CSc1ccc(F)cc1
InChIInChI=1S/C14H19F3N2OS/c15-10-1-3-13(4-2-10)21-9-11(18)5-6-19-7-12(8-19)20-14(16)17/h1-4,11-12,14H,5-9,18H2/t11-/m1/s1
InChIKeyPJPDFFQDFRUXLN-LLVKDONJSA-N
MW320.38 g/mol
LogP2.56
Rot. Bonds8

About (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine

(2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine (PubChem CID 171542638) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name(2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine
PubChem CID171542638
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name(2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine
SMILESN[C@H](CCN1CC(OC(F)F)C1)CSc1ccc(F)cc1
InChIInChI=1S/C14H19F3N2OS/c15-10-1-3-13(4-2-10)21-9-11(18)5-6-19-7-12(8-19)20-14(16)17/h1-4,11-12,14H,5-9,18H2/t11-/m1/s1
InChIKeyPJPDFFQDFRUXLN-LLVKDONJSA-N
XLogP2.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The IUPAC name of (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine (CID 171542638) is (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine.
What is the SMILES notation for (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The canonical SMILES for (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine is N[C@H](CCN1CC(OC(F)F)C1)CSc1ccc(F)cc1.
What is the InChIKey of (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The InChIKey is PJPDFFQDFRUXLN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c15-10-1-3-13(4-2-10)21-9-11(18)5-6-19-7-12(8-19)20-14(16)17/h1-4,11-12,14H,5-9,18H2/t11-/m1/s1.
What are the key properties of (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine?
(2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine has a molecular weight of 320.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 171542638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).