(2S)-6,6,6-trifluoro-2-(methylamino)hexanal

C7H12F3NO — CID 170111611

IUPAC(2S)-6,6,6-trifluoro-2-(methylamino)hexanal
SMILESCN[C@H](C=O)CCCC(F)(F)F
InChIInChI=1S/C7H12F3NO/c1-11-6(5-12)3-2-4-7(8,9)10/h5-6,11H,2-4H2,1H3/t6-/m0/s1
InChIKeyNPXVCBSFGALMHI-LURJTMIESA-N
MW183.17 g/mol
LogP1.51
Rot. Bonds5

About (2S)-6,6,6-trifluoro-2-(methylamino)hexanal

(2S)-6,6,6-trifluoro-2-(methylamino)hexanal (PubChem CID 170111611) has the molecular formula C7H12F3NO and a molecular weight of 183.17 g/mol. Its IUPAC name is (2S)-6,6,6-trifluoro-2-(methylamino)hexanal.

Molecular Properties

Compound Name(2S)-6,6,6-trifluoro-2-(methylamino)hexanal
PubChem CID170111611
Molecular FormulaC7H12F3NO
Molecular Weight183.17 g/mol
Exact Mass183.09
IUPAC Name(2S)-6,6,6-trifluoro-2-(methylamino)hexanal
SMILESCN[C@H](C=O)CCCC(F)(F)F
InChIInChI=1S/C7H12F3NO/c1-11-6(5-12)3-2-4-7(8,9)10/h5-6,11H,2-4H2,1H3/t6-/m0/s1
InChIKeyNPXVCBSFGALMHI-LURJTMIESA-N
XLogP1.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 51.51
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 (2S)-6,6,6-trifluoro-2-(methylamino)hexanal?
The IUPAC name of (2S)-6,6,6-trifluoro-2-(methylamino)hexanal (CID 170111611) is (2S)-6,6,6-trifluoro-2-(methylamino)hexanal.
What is the SMILES notation for (2S)-6,6,6-trifluoro-2-(methylamino)hexanal?
The canonical SMILES for (2S)-6,6,6-trifluoro-2-(methylamino)hexanal is CN[C@H](C=O)CCCC(F)(F)F.
What is the InChIKey of (2S)-6,6,6-trifluoro-2-(methylamino)hexanal?
The InChIKey is NPXVCBSFGALMHI-LURJTMIESA-N. The full InChI is InChI=1S/C7H12F3NO/c1-11-6(5-12)3-2-4-7(8,9)10/h5-6,11H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-6,6,6-trifluoro-2-(methylamino)hexanal?
(2S)-6,6,6-trifluoro-2-(methylamino)hexanal has a molecular weight of 183.17 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,6,6-trifluoro-2-(methylamino)hexanal is sourced from PubChem (CID 170111611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).