tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone

C18H24F3NO4 — CID 174725073

IUPACtert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
SMILESCC(C)(C)OC=O.O=C(c1ccccc1OC(F)(F)F)C1CCNCC1
InChIInChI=1S/C13H14F3NO2.C5H10O2/c14-13(15,16)19-11-4-2-1-3-10(11)12(18)9-5-7-17-8-6-9;1-5(2,3)7-4-6/h1-4,9,17H,5-8H2;4H,1-3H3
InChIKeyJWGXKPNPPJOCQN-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone

tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 174725073) has the molecular formula C18H24F3NO4 and a molecular weight of 375.39 g/mol. Its IUPAC name is tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Nametert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID174725073
Molecular FormulaC18H24F3NO4
Molecular Weight375.39 g/mol
Exact Mass375.17
IUPAC Nametert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
SMILESCC(C)(C)OC=O.O=C(c1ccccc1OC(F)(F)F)C1CCNCC1
InChIInChI=1S/C13H14F3NO2.C5H10O2/c14-13(15,16)19-11-4-2-1-3-10(11)12(18)9-5-7-17-8-6-9;1-5(2,3)7-4-6/h1-4,9,17H,5-8H2;4H,1-3H3
InChIKeyJWGXKPNPPJOCQN-UHFFFAOYSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 174725134
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
tert-butyl formate;(4-chlorophenyl)-piperidin-4-ylmethanone
CID 175329360
8-oxabicyclo[3.2.1]octan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949290
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 18072532
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949300
(2,3-dimethoxyphenyl)-piperidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 46781364
pyrrolidin-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 116568380
(6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate
CID 175122441

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone (CID 174725073) is tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone is CC(C)(C)OC=O.O=C(c1ccccc1OC(F)(F)F)C1CCNCC1.
What is the InChIKey of tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is JWGXKPNPPJOCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2.C5H10O2/c14-13(15,16)19-11-4-2-1-3-10(11)12(18)9-5-7-17-8-6-9;1-5(2,3)7-4-6/h1-4,9,17H,5-8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone?
tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 375.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 174725073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).