2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride

C16H17ClF4NO- — CID 159985297

IUPAC2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride
SMILESC.C[C@H](N)c1c(F)cccc1F.O=Cc1c(F)cccc1F.[Cl-]
InChIInChI=1S/C8H9F2N.C7H4F2O.CH4.ClH/c1-5(11)8-6(9)3-2-4-7(8)10;8-6-2-1-3-7(9)5(6)4-10;;/h2-5H,11H2,1H3;1-4H;1H4;1H/p-1/t5-;;;/m0.../s1
InChIKeySLWGQBYJOJINQL-BHRFRFAJSA-M
MW350.76 g/mol
LogP1.40
Rot. Bonds2

About 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride

2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride (PubChem CID 159985297) has the molecular formula C16H17ClF4NO- and a molecular weight of 350.76 g/mol. Its IUPAC name is 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride.

Molecular Properties

Compound Name2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride
PubChem CID159985297
Molecular FormulaC16H17ClF4NO-
Molecular Weight350.76 g/mol
Exact Mass350.09
IUPAC Name2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride
SMILESC.C[C@H](N)c1c(F)cccc1F.O=Cc1c(F)cccc1F.[Cl-]
InChIInChI=1S/C8H9F2N.C7H4F2O.CH4.ClH/c1-5(11)8-6(9)3-2-4-7(8)10;8-6-2-1-3-7(9)5(6)4-10;;/h2-5H,11H2,1H3;1-4H;1H4;1H/p-1/t5-;;;/m0.../s1
InChIKeySLWGQBYJOJINQL-BHRFRFAJSA-M
XLogP1.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride?
The IUPAC name of 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride (CID 159985297) is 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride.
What is the SMILES notation for 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride?
The canonical SMILES for 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride is C.C[C@H](N)c1c(F)cccc1F.O=Cc1c(F)cccc1F.[Cl-].
What is the InChIKey of 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride?
The InChIKey is SLWGQBYJOJINQL-BHRFRFAJSA-M. The full InChI is InChI=1S/C8H9F2N.C7H4F2O.CH4.ClH/c1-5(11)8-6(9)3-2-4-7(8)10;8-6-2-1-3-7(9)5(6)4-10;;/h2-5H,11H2,1H3;1-4H;1H4;1H/p-1/t5-;;;/m0.../s1.
What are the key properties of 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride?
2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride has a molecular weight of 350.76 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorobenzaldehyde;(1S)-1-(2,6-difluorophenyl)ethanamine;methane;chloride is sourced from PubChem (CID 159985297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).