4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine

C18H18F4N2 — CID 168743277

IUPAC4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine
SMILES[2H]C([2H])([2H])[C@@H]1CC(F)(F)CC[C@H]1c1nccc(-c2cc(F)ccc2F)c1N
InChIInChI=1S/C18H18F4N2/c1-10-9-18(21,22)6-4-12(10)17-16(23)13(5-7-24-17)14-8-11(19)2-3-15(14)20/h2-3,5,7-8,10,12H,4,6,9,23H2,1H3/t10-,12-/m1/s1/i1D3
InChIKeyAFZAZZCTMUFCAV-SVNJTMHBSA-N
MW341.37 g/mol
LogP5.15
Rot. Bonds3

About 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine

4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine (PubChem CID 168743277) has the molecular formula C18H18F4N2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine
PubChem CID168743277
Molecular FormulaC18H18F4N2
Molecular Weight341.37 g/mol
Exact Mass341.16
IUPAC Name4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine
SMILES[2H]C([2H])([2H])[C@@H]1CC(F)(F)CC[C@H]1c1nccc(-c2cc(F)ccc2F)c1N
InChIInChI=1S/C18H18F4N2/c1-10-9-18(21,22)6-4-12(10)17-16(23)13(5-7-24-17)14-8-11(19)2-3-15(14)20/h2-3,5,7-8,10,12H,4,6,9,23H2,1H3/t10-,12-/m1/s1/i1D3
InChIKeyAFZAZZCTMUFCAV-SVNJTMHBSA-N
XLogP5.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine?
The IUPAC name of 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine (CID 168743277) is 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine.
What is the SMILES notation for 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine?
The canonical SMILES for 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine is [2H]C([2H])([2H])[C@@H]1CC(F)(F)CC[C@H]1c1nccc(-c2cc(F)ccc2F)c1N.
What is the InChIKey of 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine?
The InChIKey is AFZAZZCTMUFCAV-SVNJTMHBSA-N. The full InChI is InChI=1S/C18H18F4N2/c1-10-9-18(21,22)6-4-12(10)17-16(23)13(5-7-24-17)14-8-11(19)2-3-15(14)20/h2-3,5,7-8,10,12H,4,6,9,23H2,1H3/t10-,12-/m1/s1/i1D3.
What are the key properties of 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine?
4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine has a molecular weight of 341.37 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-2-[(1R,2R)-4,4-difluoro-2-(trideuteriomethyl)cyclohexyl]pyridin-3-amine is sourced from PubChem (CID 168743277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).