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

C12H12ClF3N4O4 — CID 13101281

IUPACN-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1NN1CCCCC1
InChIInChI=1S/C12H12ClF3N4O4/c13-9-7(12(14,15)16)6-8(19(21)22)10(11(9)20(23)24)17-18-4-2-1-3-5-18/h6,17H,1-5H2
InChIKeyBLIVQJWEZGATAV-UHFFFAOYSA-N
MW368.70 g/mol
LogP3.99
Rot. Bonds4

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

N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine (PubChem CID 13101281) has the molecular formula C12H12ClF3N4O4 and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine.

Molecular Properties

Compound NameN-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine
PubChem CID13101281
Molecular FormulaC12H12ClF3N4O4
Molecular Weight368.70 g/mol
Exact Mass368.05
IUPAC NameN-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1NN1CCCCC1
InChIInChI=1S/C12H12ClF3N4O4/c13-9-7(12(14,15)16)6-8(19(21)22)10(11(9)20(23)24)17-18-4-2-1-3-5-18/h6,17H,1-5H2
InChIKeyBLIVQJWEZGATAV-UHFFFAOYSA-N
XLogP3.99
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine?
The IUPAC name of N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine (CID 13101281) is N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine.
What is the SMILES notation for N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine?
The canonical SMILES for N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1NN1CCCCC1.
What is the InChIKey of N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine?
The InChIKey is BLIVQJWEZGATAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O4/c13-9-7(12(14,15)16)6-8(19(21)22)10(11(9)20(23)24)17-18-4-2-1-3-5-18/h6,17H,1-5H2.
What are the key properties of N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine?
N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-1-amine has a molecular weight of 368.70 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 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]piperidin-1-amine is sourced from PubChem (CID 13101281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).