butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate

C14H20F6N2O4 — CID 527830

IUPACbutyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C14H20F6N2O4/c1-2-3-8-26-10(23)9(22-12(25)14(18,19)20)6-4-5-7-21-11(24)13(15,16)17/h9H,2-8H2,1H3,(H,21,24)(H,22,25)
InChIKeyTYLLSQHVLXVPTR-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.23
Rot. Bonds10

About butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate

butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 527830) has the molecular formula C14H20F6N2O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namebutyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID527830
Molecular FormulaC14H20F6N2O4
Molecular Weight394.31 g/mol
Exact Mass394.13
IUPAC Namebutyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C14H20F6N2O4/c1-2-3-8-26-10(23)9(22-12(25)14(18,19)20)6-4-5-7-21-11(24)13(15,16)17/h9H,2-8H2,1H3,(H,21,24)(H,22,25)
InChIKeyTYLLSQHVLXVPTR-UHFFFAOYSA-N
XLogP2.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
CID 89001692
butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 520169
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
butyl N-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]-N-[8-[(2,2,2-trifluoroacetyl)amino]octyl]carbamate
CID 162144801
butyl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]carbamate
CID 154195296
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
CID 71408409
2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
CID 139942199
2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
CID 139942216

Frequently Asked Questions

What is the IUPAC name of butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 527830) is butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCCOC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is TYLLSQHVLXVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6N2O4/c1-2-3-8-26-10(23)9(22-12(25)14(18,19)20)6-4-5-7-21-11(24)13(15,16)17/h9H,2-8H2,1H3,(H,21,24)(H,22,25).
What are the key properties of butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 394.31 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 527830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).