4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol

C17H16F3N3O3 — CID 52731616

IUPAC4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)15-11-13(23(25)26)3-6-16(15)22-9-7-21(8-10-22)12-1-4-14(24)5-2-12/h1-6,11,24H,7-10H2
InChIKeyNEDQCNIFEKUQTL-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.65
Rot. Bonds3

About 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol

4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol (PubChem CID 52731616) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
PubChem CID52731616
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)15-11-13(23(25)26)3-6-16(15)22-9-7-21(8-10-22)12-1-4-14(24)5-2-12/h1-6,11,24H,7-10H2
InChIKeyNEDQCNIFEKUQTL-UHFFFAOYSA-N
XLogP3.65
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47072294
1-(3-fluorophenyl)sulfonyl-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 55986853
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 7230336
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
1-(2-methylpropyl)-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-2-one
CID 133498622

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol (CID 52731616) is 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol is O=[N+]([O-])c1ccc(N2CCN(c3ccc(O)cc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol?
The InChIKey is NEDQCNIFEKUQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)15-11-13(23(25)26)3-6-16(15)22-9-7-21(8-10-22)12-1-4-14(24)5-2-12/h1-6,11,24H,7-10H2.
What are the key properties of 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol?
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol has a molecular weight of 367.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol is sourced from PubChem (CID 52731616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).