hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate

C11H18F3NO3 — CID 539674

IUPAChexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCC(C)OC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-5-6-8(2)18-9(16)7-15(3)10(17)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyJRTXKAFPLPBNNJ-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.13
Rot. Bonds6

About hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate

hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 539674) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namehexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID539674
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namehexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCC(C)OC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-5-6-8(2)18-9(16)7-15(3)10(17)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyJRTXKAFPLPBNNJ-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethylpent-3-en-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 20712415
hexan-2-yl propanoate
CID 54289868
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
heptan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 140569467
hexan-2-yl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
CID 141185474
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274
CID 165051980
CID 165051980
hexan-2-yl 3-sulfanylpropanoate
CID 139997054
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
ethyl (E)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]but-2-enoate
CID 143930726

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 539674) is hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is CCCCC(C)OC(=O)CN(C)C(=O)C(F)(F)F.
What is the InChIKey of hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is JRTXKAFPLPBNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-5-6-8(2)18-9(16)7-15(3)10(17)11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 269.26 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 539674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).