N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine

C12H14F3N3O2 — CID 63318856

IUPACN-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10-6-9(18(19)20)3-4-11(10)17-8-2-1-5-16-7-8/h3-4,6,8,16-17H,1-2,5,7H2
InChIKeySMHPDFPPVJKFBX-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.78
Rot. Bonds3

About N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine

N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine (PubChem CID 63318856) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
PubChem CID63318856
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCNC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10-6-9(18(19)20)3-4-11(10)17-8-2-1-5-16-7-8/h3-4,6,8,16-17H,1-2,5,7H2
InChIKeySMHPDFPPVJKFBX-UHFFFAOYSA-N
XLogP2.78
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
5-nitro-2-(piperidin-3-ylamino)benzamide
CID 63318654
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
N-[4-(difluoromethyl)-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 115053273
2-[4-[4-nitro-2-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
CID 133376347
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588
N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 104576762
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 119967031
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 133342281
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119967030
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384

Frequently Asked Questions

What is the IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine?
The IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine (CID 63318856) is N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine.
What is the SMILES notation for N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine?
The canonical SMILES for N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine is O=[N+]([O-])c1ccc(NC2CCCNC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine?
The InChIKey is SMHPDFPPVJKFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)10-6-9(18(19)20)3-4-11(10)17-8-2-1-5-16-7-8/h3-4,6,8,16-17H,1-2,5,7H2.
What are the key properties of N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine?
N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine has a molecular weight of 289.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine is sourced from PubChem (CID 63318856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).