(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride

C10H11ClF6N2O3 — CID 89001692

IUPAC(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
SMILESO=C(Cl)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C10H11ClF6N2O3/c11-6(20)5(19-8(22)10(15,16)17)3-1-2-4-18-7(21)9(12,13)14/h5H,1-4H2,(H,18,21)(H,19,22)/t5-/m0/s1
InChIKeyGXWDYKSTOHIMGQ-YFKPBYRVSA-N
MW356.65 g/mol
LogP1.65
Rot. Bonds7

About (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride

(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride (PubChem CID 89001692) has the molecular formula C10H11ClF6N2O3 and a molecular weight of 356.65 g/mol. Its IUPAC name is (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride.

Molecular Properties

Compound Name(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
PubChem CID89001692
Molecular FormulaC10H11ClF6N2O3
Molecular Weight356.65 g/mol
Exact Mass356.04
IUPAC Name(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
SMILESO=C(Cl)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C10H11ClF6N2O3/c11-6(20)5(19-8(22)10(15,16)17)3-1-2-4-18-7(21)9(12,13)14/h5H,1-4H2,(H,18,21)(H,19,22)/t5-/m0/s1
InChIKeyGXWDYKSTOHIMGQ-YFKPBYRVSA-N
XLogP1.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183
sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 141479931
6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 142787581
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
N-(5-cyanopentyl)-2,2,2-trifluoroacetamide
CID 130012441
2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
CID 139942216
2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
CID 139942199

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The IUPAC name of (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride (CID 89001692) is (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride.
What is the SMILES notation for (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The canonical SMILES for (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride is O=C(Cl)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The InChIKey is GXWDYKSTOHIMGQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H11ClF6N2O3/c11-6(20)5(19-8(22)10(15,16)17)3-1-2-4-18-7(21)9(12,13)14/h5H,1-4H2,(H,18,21)(H,19,22)/t5-/m0/s1.
What are the key properties of (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
(2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride has a molecular weight of 356.65 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride is sourced from PubChem (CID 89001692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).