acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate

C11H17F3N2O5 — CID 174891468

IUPACacetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate
SMILESCC(=O)O.O=COCC1CCNCC1NC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3.C2H4O2/c10-9(11,12)8(16)14-7-3-13-2-1-6(7)4-17-5-15;1-2(3)4/h5-7,13H,1-4H2,(H,14,16);1H3,(H,3,4)
InChIKeyLFVFUGHWRVDJOF-UHFFFAOYSA-N
MW314.26 g/mol
LogP-0.09
Rot. Bonds4

About acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate

acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate (PubChem CID 174891468) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate.

Molecular Properties

Compound Nameacetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate
PubChem CID174891468
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Nameacetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate
SMILESCC(=O)O.O=COCC1CCNCC1NC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3.C2H4O2/c10-9(11,12)8(16)14-7-3-13-2-1-6(7)4-17-5-15;1-2(3)4/h5-7,13H,1-4H2,(H,14,16);1H3,(H,3,4)
InChIKeyLFVFUGHWRVDJOF-UHFFFAOYSA-N
XLogP-0.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate?
The IUPAC name of acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate (CID 174891468) is acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate.
What is the SMILES notation for acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate?
The canonical SMILES for acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate is CC(=O)O.O=COCC1CCNCC1NC(=O)C(F)(F)F.
What is the InChIKey of acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate?
The InChIKey is LFVFUGHWRVDJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3.C2H4O2/c10-9(11,12)8(16)14-7-3-13-2-1-6(7)4-17-5-15;1-2(3)4/h5-7,13H,1-4H2,(H,14,16);1H3,(H,3,4).
What are the key properties of acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate?
acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate has a molecular weight of 314.26 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl formate is sourced from PubChem (CID 174891468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).