butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate

C11H18F3NO3 — CID 607192

IUPACbutan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)OC(=O)CCC(C)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-8(3)18-9(16)6-5-7(2)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyWQADIBSTFSHKAX-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds6

About butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate

butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 607192) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namebutan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID607192
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)OC(=O)CCC(C)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-8(3)18-9(16)6-5-7(2)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyWQADIBSTFSHKAX-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N-Methoxy-N-methyl-4-indanecarboxamide
CID 529798
Glutamic acid, trifluoroacetyl-isopropyl ester
CID 6430290
Butanoic acid, 4-[(trifluoroacetyl)amino]-, butyl ester
CID 534737
Butyl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 544419
2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984
Dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 545467
Butanoic acid, 3-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 549989
But-2-yl N-trifluoroacetyl-3-aminopentanoate
CID 558021
Butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 597711
Butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 602653
Butanoic acid, 3-[(trifluoroacetyl)amino]-, 1-methylpentyl ester
CID 602678
But-2-yl N-trifluoroacetyl-3-methyl-4-aminobutanoate
CID 607179

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 607192) is butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCC(C)OC(=O)CCC(C)NC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is WQADIBSTFSHKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-8(3)18-9(16)6-5-7(2)15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17).
What are the key properties of butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 269.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 607192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).