[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone

C19H17F3N2O4 — CID 132771528

IUPAC[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)14-6-9-17(16(12-14)24(26)27)28-15-7-4-13(5-8-15)18(25)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2
InChIKeyAYHGUOZNQWSGQT-UHFFFAOYSA-N
MW394.35 g/mol
LogP5.03
Rot. Bonds4

About [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone

[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone (PubChem CID 132771528) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
PubChem CID132771528
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)14-6-9-17(16(12-14)24(26)27)28-15-7-4-13(5-8-15)18(25)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2
InChIKeyAYHGUOZNQWSGQT-UHFFFAOYSA-N
XLogP5.03
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
morpholin-4-yl-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 2900925
azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
CID 1313575
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1328913
[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
CID 26081198
(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432

Frequently Asked Questions

What is the IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone (CID 132771528) is [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)N1CCCCC1.
What is the InChIKey of [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone?
The InChIKey is AYHGUOZNQWSGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)14-6-9-17(16(12-14)24(26)27)28-15-7-4-13(5-8-15)18(25)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2.
What are the key properties of [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone?
[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone has a molecular weight of 394.35 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 132771528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).