N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine

C14H17F3N4O4 — CID 71370897

IUPACN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
SMILESCC1CCCC(C)N1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N4O4/c1-8-4-3-5-9(2)19(8)18-13-11(20(22)23)6-10(14(15,16)17)7-12(13)21(24)25/h6-9,18H,3-5H2,1-2H3
InChIKeyQHQFEXYQFRNKCM-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.11
Rot. Bonds4

About N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine (PubChem CID 71370897) has the molecular formula C14H17F3N4O4 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine.

Molecular Properties

Compound NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
PubChem CID71370897
Molecular FormulaC14H17F3N4O4
Molecular Weight362.31 g/mol
Exact Mass362.12
IUPAC NameN-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
SMILESCC1CCCC(C)N1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N4O4/c1-8-4-3-5-9(2)19(8)18-13-11(20(22)23)6-10(14(15,16)17)7-12(13)21(24)25/h6-9,18H,3-5H2,1-2H3
InChIKeyQHQFEXYQFRNKCM-UHFFFAOYSA-N
XLogP4.11
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348549
(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313016
(3R,5R)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313018
(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one
CID 7179904
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305309
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
N-methyl-2,6-dinitro-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 154139960

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine?
The IUPAC name of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine (CID 71370897) is N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine.
What is the SMILES notation for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine?
The canonical SMILES for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine is CC1CCCC(C)N1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine?
The InChIKey is QHQFEXYQFRNKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O4/c1-8-4-3-5-9(2)19(8)18-13-11(20(22)23)6-10(14(15,16)17)7-12(13)21(24)25/h6-9,18H,3-5H2,1-2H3.
What are the key properties of N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine?
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine has a molecular weight of 362.31 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine is sourced from PubChem (CID 71370897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).