(2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine

C16H22BrFN2 — CID 144715692

IUPAC(2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine
SMILESCN[C@@H]1C[C@@](C)(c2cc(Br)ccc2F)N=C(C)C1(C)C
InChIInChI=1S/C16H22BrFN2/c1-10-15(2,3)14(19-5)9-16(4,20-10)12-8-11(17)6-7-13(12)18/h6-8,14,19H,9H2,1-5H3/t14-,16+/m1/s1
InChIKeyYFFIYYIMNBEIFX-ZBFHGGJFSA-N
MW341.27 g/mol
LogP4.28
Rot. Bonds2

About (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine

(2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine (PubChem CID 144715692) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine.

Molecular Properties

Compound Name(2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine
PubChem CID144715692
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC Name(2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine
SMILESCN[C@@H]1C[C@@](C)(c2cc(Br)ccc2F)N=C(C)C1(C)C
InChIInChI=1S/C16H22BrFN2/c1-10-15(2,3)14(19-5)9-16(4,20-10)12-8-11(17)6-7-13(12)18/h6-8,14,19H,9H2,1-5H3/t14-,16+/m1/s1
InChIKeyYFFIYYIMNBEIFX-ZBFHGGJFSA-N
XLogP4.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine?
The IUPAC name of (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine (CID 144715692) is (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine.
What is the SMILES notation for (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine?
The canonical SMILES for (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine is CN[C@@H]1C[C@@](C)(c2cc(Br)ccc2F)N=C(C)C1(C)C.
What is the InChIKey of (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine?
The InChIKey is YFFIYYIMNBEIFX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22BrFN2/c1-10-15(2,3)14(19-5)9-16(4,20-10)12-8-11(17)6-7-13(12)18/h6-8,14,19H,9H2,1-5H3/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine?
(2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine has a molecular weight of 341.27 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine is sourced from PubChem (CID 144715692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).