N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine

C13H14ClF3N4O4 — CID 13101293

IUPACN-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine
SMILESCN(c1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C13H14ClF3N4O4/c1-18(19-5-3-2-4-6-19)11-9(20(22)23)7-8(13(15,16)17)10(14)12(11)21(24)25/h7H,2-6H2,1H3
InChIKeyNIECKZFULOBPOH-UHFFFAOYSA-N
MW382.73 g/mol
LogP4.01
Rot. Bonds4

About N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine

N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine (PubChem CID 13101293) has the molecular formula C13H14ClF3N4O4 and a molecular weight of 382.73 g/mol. Its IUPAC name is N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine.

Molecular Properties

Compound NameN-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine
PubChem CID13101293
Molecular FormulaC13H14ClF3N4O4
Molecular Weight382.73 g/mol
Exact Mass382.07
IUPAC NameN-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine
SMILESCN(c1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C13H14ClF3N4O4/c1-18(19-5-3-2-4-6-19)11-9(20(22)23)7-8(13(15,16)17)10(14)12(11)21(24)25/h7H,2-6H2,1H3
InChIKeyNIECKZFULOBPOH-UHFFFAOYSA-N
XLogP4.01
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 54.01
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine?
The IUPAC name of N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine (CID 13101293) is N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine.
What is the SMILES notation for N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine?
The canonical SMILES for N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine is CN(c1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine?
The InChIKey is NIECKZFULOBPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O4/c1-18(19-5-3-2-4-6-19)11-9(20(22)23)7-8(13(15,16)17)10(14)12(11)21(24)25/h7H,2-6H2,1H3.
What are the key properties of N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine?
N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine has a molecular weight of 382.73 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylpiperidin-1-amine is sourced from PubChem (CID 13101293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).