1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine

C19H20F3N3O2 — CID 2823252

IUPAC1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20F3N3O2/c20-19(21,22)15-6-7-17(18(12-15)25(26)27)23-16-8-10-24(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16,23H,8-11,13H2
InChIKeyMRYOCASAWVRIGX-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.69
Rot. Bonds5

About 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine

1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 2823252) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID2823252
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20F3N3O2/c20-19(21,22)15-6-7-17(18(12-15)25(26)27)23-16-8-10-24(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16,23H,8-11,13H2
InChIKeyMRYOCASAWVRIGX-UHFFFAOYSA-N
XLogP4.69
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.69
H-Bond Donors ≤ 51
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

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CID 5569
Benfluralin
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Epicept NP-1
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CID 16379
1-(4-Nitro-2-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)phenyl)piperazine
CID 50925412
1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
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Benzenamine, 2,2'-azobis(6-nitro-N-propyl-4-(trifluoromethyl)-
CID 5488500
N-(2-nitro-5-piperazin-1-ylphenyl)-N-(2-phenylethyl)amine
CID 616691
N-benzyl-2-nitro-5-piperazin-1-ylaniline
CID 2771410
5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 2891368
N-benzyl-2-nitroaniline
CID 521800

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine (CID 2823252) is 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is MRYOCASAWVRIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c20-19(21,22)15-6-7-17(18(12-15)25(26)27)23-16-8-10-24(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16,23H,8-11,13H2.
What are the key properties of 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine?
1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 379.38 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 2823252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).