1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C14H18F3N3O4 — CID 67027571

IUPAC1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O2.C2HF3O2/c13-11-5-7-14(8-6-11)9-10-3-1-2-4-12(10)15(16)17;3-2(4,5)1(6)7/h1-4,11H,5-9,13H2;(H,6,7)
InChIKeyNWXWXAMLDUIDKM-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.15
Rot. Bonds3

About 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 67027571) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID67027571
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O2.C2HF3O2/c13-11-5-7-14(8-6-11)9-10-3-1-2-4-12(10)15(16)17;3-2(4,5)1(6)7/h1-4,11H,5-9,13H2;(H,6,7)
InChIKeyNWXWXAMLDUIDKM-UHFFFAOYSA-N
XLogP2.15
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919824
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 67027571) is 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NWXWXAMLDUIDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.C2HF3O2/c13-11-5-7-14(8-6-11)9-10-3-1-2-4-12(10)15(16)17;3-2(4,5)1(6)7/h1-4,11H,5-9,13H2;(H,6,7).
What are the key properties of 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 349.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67027571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).