(4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid

C16H17F7N2O4 — CID 71514931

IUPAC(4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
SMILESNC1CCN(C(=O)c2cccc(OC(F)(F)C(F)F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16F4N2O2.C2HF3O2/c15-13(16)14(17,18)22-11-3-1-2-9(8-11)12(21)20-6-4-10(19)5-7-20;3-2(4,5)1(6)7/h1-3,8,10,13H,4-7,19H2;(H,6,7)
InChIKeyNTBRBZKYAKUUHD-UHFFFAOYSA-N
MW434.31 g/mol
LogP3.12
Rot. Bonds4

About (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid

(4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 71514931) has the molecular formula C16H17F7N2O4 and a molecular weight of 434.31 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
PubChem CID71514931
Molecular FormulaC16H17F7N2O4
Molecular Weight434.31 g/mol
Exact Mass434.11
IUPAC Name(4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
SMILESNC1CCN(C(=O)c2cccc(OC(F)(F)C(F)F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16F4N2O2.C2HF3O2/c15-13(16)14(17,18)22-11-3-1-2-9(8-11)12(21)20-6-4-10(19)5-7-20;3-2(4,5)1(6)7/h1-3,8,10,13H,4-7,19H2;(H,6,7)
InChIKeyNTBRBZKYAKUUHD-UHFFFAOYSA-N
XLogP3.12
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-yl]carbamate
CID 71512903
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119622263
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
4-(4-aminopiperidine-1-carbonyl)benzoic acid;hydrochloride
CID 178200611
4-hydroxy-1-[3-(trifluoromethoxy)benzoyl]piperidine-4-carboxylic acid
CID 120528203
[(3S)-3-aminopyrrolidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 124682177
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid (CID 71514931) is (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid is NC1CCN(C(=O)c2cccc(OC(F)(F)C(F)F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NTBRBZKYAKUUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O2.C2HF3O2/c15-13(16)14(17,18)22-11-3-1-2-9(8-11)12(21)20-6-4-10(19)5-7-20;3-2(4,5)1(6)7/h1-3,8,10,13H,4-7,19H2;(H,6,7).
What are the key properties of (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid?
(4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71514931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).