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

C12H20F3NO3 — CID 602678

IUPAChexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCC(C)OC(=O)CC(C)NC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-5-6-9(3)19-10(17)7-8(2)16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeyFHDWVJQWYXIEGU-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.57
Rot. Bonds7

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

hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 602678) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namehexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID602678
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namehexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCC(C)OC(=O)CC(C)NC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-5-6-9(3)19-10(17)7-8(2)16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeyFHDWVJQWYXIEGU-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 602678) is hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCC(C)OC(=O)CC(C)NC(=O)C(F)(F)F.
What is the InChIKey of hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is FHDWVJQWYXIEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-5-6-9(3)19-10(17)7-8(2)16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18).
What are the key properties of hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate?
hexan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 283.29 g/mol, XLogP of 2.57, 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]butanoate is sourced from PubChem (CID 602678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).