5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine

C13H16F3N3O2 — CID 79993039

IUPAC5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
SMILESCC1CC(N)CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O2/c1-8-4-9(17)7-18(6-8)12-3-2-10(19(20)21)5-11(12)13(14,15)16/h2-3,5,8-9H,4,6-7,17H2,1H3
InChIKeyQUTYUQZLIMGCKR-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.79
Rot. Bonds2

About 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine

5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine (PubChem CID 79993039) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine.

Molecular Properties

Compound Name5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
PubChem CID79993039
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
SMILESCC1CC(N)CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O2/c1-8-4-9(17)7-18(6-8)12-3-2-10(19(20)21)5-11(12)13(14,15)16/h2-3,5,8-9H,4,6-7,17H2,1H3
InChIKeyQUTYUQZLIMGCKR-UHFFFAOYSA-N
XLogP2.79
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
1-(4-fluoro-2-nitrophenyl)-5-methylpiperidin-3-amine
CID 79994407
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 174586622
1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine?
The IUPAC name of 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine (CID 79993039) is 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine.
What is the SMILES notation for 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine?
The canonical SMILES for 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine is CC1CC(N)CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1.
What is the InChIKey of 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine?
The InChIKey is QUTYUQZLIMGCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8-4-9(17)7-18(6-8)12-3-2-10(19(20)21)5-11(12)13(14,15)16/h2-3,5,8-9H,4,6-7,17H2,1H3.
What are the key properties of 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine?
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine has a molecular weight of 303.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine is sourced from PubChem (CID 79993039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).