4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine

C19H19F3N2O3 — CID 2728034

IUPAC4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine
SMILESCOc1ccccc1C1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N2O3/c1-27-18-5-3-2-4-15(18)13-8-10-23(11-9-13)14-6-7-17(24(25)26)16(12-14)19(20,21)22/h2-7,12-13H,8-11H2,1H3
InChIKeyVDYIHQPBAQVQQX-UHFFFAOYSA-N
MW380.37 g/mol
LogP5.01
Rot. Bonds4

About 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine

4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine (PubChem CID 2728034) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine
PubChem CID2728034
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine
SMILESCOc1ccccc1C1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19F3N2O3/c1-27-18-5-3-2-4-15(18)13-8-10-23(11-9-13)14-6-7-17(24(25)26)16(12-14)19(20,21)22/h2-7,12-13H,8-11H2,1H3
InChIKeyVDYIHQPBAQVQQX-UHFFFAOYSA-N
XLogP5.01
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine (CID 2728034) is 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine is COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is VDYIHQPBAQVQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-27-18-5-3-2-4-15(18)13-8-10-23(11-9-13)14-6-7-17(24(25)26)16(12-14)19(20,21)22/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine?
4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 380.37 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 2728034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).