(2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde

C14H19F3N2O3 — CID 160743196

IUPAC(2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde
SMILESNCCCC[C@H](N)C(=O)O.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H5F3O.C6H14N2O2/c9-8(10,11)7-3-1-6(5-12)2-4-7;7-4-2-1-3-5(8)6(9)10/h1-5H;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyRVVYYTLJIRJIPW-ZSCHJXSPSA-N
MW320.31 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde

(2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde (PubChem CID 160743196) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde
PubChem CID160743196
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name(2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde
SMILESNCCCC[C@H](N)C(=O)O.O=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H5F3O.C6H14N2O2/c9-8(10,11)7-3-1-6(5-12)2-4-7;7-4-2-1-3-5(8)6(9)10/h1-5H;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyRVVYYTLJIRJIPW-ZSCHJXSPSA-N
XLogP2.05
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde (CID 160743196) is (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde is NCCCC[C@H](N)C(=O)O.O=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde?
The InChIKey is RVVYYTLJIRJIPW-ZSCHJXSPSA-N. The full InChI is InChI=1S/C8H5F3O.C6H14N2O2/c9-8(10,11)7-3-1-6(5-12)2-4-7;7-4-2-1-3-5(8)6(9)10/h1-5H;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde?
(2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde has a molecular weight of 320.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 160743196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).