hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate

C11H18F3NO3 — CID 544420

IUPAChexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCC(C)OC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-3-4-5-8(2)18-9(16)6-7-15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyJUVLONJDKGAVGD-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds7

About hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate

hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 544420) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namehexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID544420
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namehexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCC(C)OC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-3-4-5-8(2)18-9(16)6-7-15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17)
InChIKeyJUVLONJDKGAVGD-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, heptyl ester
CID 91735320
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
beta-Alanine, n-pentafluoropropionyl-, nonyl ester
CID 91735325
beta-Alanine, n-pentafluoropropionyl-, decyl ester
CID 91735326
beta-Alanine, n-pentafluoropropionyl-, undecyl ester
CID 91735327
beta-Alanine, n-pentafluoropropionyl-, dodecyl ester
CID 91735328
beta-Alanine, n-pentafluoropropionyl-, isohexyl ester
CID 91735337
beta-Alanine, n-pentafluoropropionyl-, tetradecyl ester
CID 91735379

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 544420) is hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCC(C)OC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is JUVLONJDKGAVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-3-4-5-8(2)18-9(16)6-7-15-10(17)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,17).
What are the key properties of hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 269.26 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 544420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).