(3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C14H16F3NO3 — CID 114509823

IUPAC(3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCCC1CN(C(=O)c2cc(F)c(F)c(O)c2F)CCC1O
InChIInChI=1S/C14H16F3NO3/c1-2-7-6-18(4-3-10(7)19)14(21)8-5-9(15)12(17)13(20)11(8)16/h5,7,10,19-20H,2-4,6H2,1H3
InChIKeyMLLHANDBPYVLBT-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.04
Rot. Bonds2

About (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

(3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 114509823) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID114509823
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name(3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCCC1CN(C(=O)c2cc(F)c(F)c(O)c2F)CCC1O
InChIInChI=1S/C14H16F3NO3/c1-2-7-6-18(4-3-10(7)19)14(21)8-5-9(15)12(17)13(20)11(8)16/h5,7,10,19-20H,2-4,6H2,1H3
InChIKeyMLLHANDBPYVLBT-UHFFFAOYSA-N
XLogP2.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 104580882
(3-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 43502669
(3-hydroxyazetidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 55178971
(4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
CID 114509849
(3-aminoazetidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63755273
[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80670013
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 81211072
morpholin-4-yl-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 61226112
(3-ethyl-4-hydroxypiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 114510033
4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
CID 79674344
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 55065222
[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63754525

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 114509823) is (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is CCC1CN(C(=O)c2cc(F)c(F)c(O)c2F)CCC1O.
What is the InChIKey of (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is MLLHANDBPYVLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-2-7-6-18(4-3-10(7)19)14(21)8-5-9(15)12(17)13(20)11(8)16/h5,7,10,19-20H,2-4,6H2,1H3.
What are the key properties of (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
(3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 303.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 114509823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).