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

C15H22F2N2OS — CID 171542811

IUPAC(2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine
SMILESCOCC1(F)CN(CC[C@@H](N)CSc2ccc(F)cc2)C1
InChIInChI=1S/C15H22F2N2OS/c1-20-11-15(17)9-19(10-15)7-6-13(18)8-21-14-4-2-12(16)3-5-14/h2-5,13H,6-11,18H2,1H3/t13-/m1/s1
InChIKeyGDAFNKMLVJZDQP-CYBMUJFWSA-N
MW316.42 g/mol
LogP2.31
Rot. Bonds8

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

(2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine (PubChem CID 171542811) has the molecular formula C15H22F2N2OS and a molecular weight of 316.42 g/mol. Its IUPAC name is (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name(2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine
PubChem CID171542811
Molecular FormulaC15H22F2N2OS
Molecular Weight316.42 g/mol
Exact Mass316.14
IUPAC Name(2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine
SMILESCOCC1(F)CN(CC[C@@H](N)CSc2ccc(F)cc2)C1
InChIInChI=1S/C15H22F2N2OS/c1-20-11-15(17)9-19(10-15)7-6-13(18)8-21-14-4-2-12(16)3-5-14/h2-5,13H,6-11,18H2,1H3/t13-/m1/s1
InChIKeyGDAFNKMLVJZDQP-CYBMUJFWSA-N
XLogP2.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The IUPAC name of (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine (CID 171542811) is (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine.
What is the SMILES notation for (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The canonical SMILES for (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine is COCC1(F)CN(CC[C@@H](N)CSc2ccc(F)cc2)C1.
What is the InChIKey of (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine?
The InChIKey is GDAFNKMLVJZDQP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22F2N2OS/c1-20-11-15(17)9-19(10-15)7-6-13(18)8-21-14-4-2-12(16)3-5-14/h2-5,13H,6-11,18H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine?
(2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine has a molecular weight of 316.42 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 171542811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).