butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C12H20F3NO3 — CID 22211705

IUPACbutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)[C@H](CCCC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-3-5-7-9(10(17)19-8-6-4-2)16-11(18)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyBFNUVLVKIQRVPV-VIFPVBQESA-N
MW283.29 g/mol
LogP2.57
Rot. Bonds8

About butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 22211705) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID22211705
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namebutyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)[C@H](CCCC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-3-5-7-9(10(17)19-8-6-4-2)16-11(18)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18)/t9-/m0/s1
InChIKeyBFNUVLVKIQRVPV-VIFPVBQESA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 22211705) is butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCCOC(=O)[C@H](CCCC)NC(=O)C(F)(F)F.
What is the InChIKey of butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is BFNUVLVKIQRVPV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-3-5-7-9(10(17)19-8-6-4-2)16-11(18)12(13,14)15/h9H,3-8H2,1-2H3,(H,16,18)/t9-/m0/s1.
What are the key properties of butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 283.29 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 22211705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).