(3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine

C12H23FN2O — CID 176945950

IUPAC(3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine
SMILESCN[C@H]1[C@H](C)CN(C2CCOCC2)C[C@@H]1F
InChIInChI=1S/C12H23FN2O/c1-9-7-15(8-11(13)12(9)14-2)10-3-5-16-6-4-10/h9-12,14H,3-8H2,1-2H3/t9-,11+,12+/m1/s1
InChIKeyHACGVVDRLFWWNJ-USWWRNFRSA-N
MW230.33 g/mol
LogP1.04
Rot. Bonds2

About (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine

(3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine (PubChem CID 176945950) has the molecular formula C12H23FN2O and a molecular weight of 230.33 g/mol. Its IUPAC name is (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name(3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine
PubChem CID176945950
Molecular FormulaC12H23FN2O
Molecular Weight230.33 g/mol
Exact Mass230.18
IUPAC Name(3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine
SMILESCN[C@H]1[C@H](C)CN(C2CCOCC2)C[C@@H]1F
InChIInChI=1S/C12H23FN2O/c1-9-7-15(8-11(13)12(9)14-2)10-3-5-16-6-4-10/h9-12,14H,3-8H2,1-2H3/t9-,11+,12+/m1/s1
InChIKeyHACGVVDRLFWWNJ-USWWRNFRSA-N
XLogP1.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine (CID 176945950) is (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine is CN[C@H]1[C@H](C)CN(C2CCOCC2)C[C@@H]1F.
What is the InChIKey of (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine?
The InChIKey is HACGVVDRLFWWNJ-USWWRNFRSA-N. The full InChI is InChI=1S/C12H23FN2O/c1-9-7-15(8-11(13)12(9)14-2)10-3-5-16-6-4-10/h9-12,14H,3-8H2,1-2H3/t9-,11+,12+/m1/s1.
What are the key properties of (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine?
(3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine has a molecular weight of 230.33 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-fluoro-N,5-dimethyl-1-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 176945950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).