3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine

C17H16ClF3N4O4 — CID 21325525

IUPAC3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine
SMILESCCN(Cc1ccccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)c(NC)c1[N+](=O)[O-]
InChIInChI=1S/C17H16ClF3N4O4/c1-3-23(9-10-6-4-5-7-12(10)18)15-13(24(26)27)8-11(17(19,20)21)14(22-2)16(15)25(28)29/h4-8,22H,3,9H2,1-2H3
InChIKeyXFMCJWOEOMMDDK-UHFFFAOYSA-N
MW432.79 g/mol
LogP5.24
Rot. Bonds7

About 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine

3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 21325525) has the molecular formula C17H16ClF3N4O4 and a molecular weight of 432.79 g/mol. Its IUPAC name is 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine
PubChem CID21325525
Molecular FormulaC17H16ClF3N4O4
Molecular Weight432.79 g/mol
Exact Mass432.08
IUPAC Name3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine
SMILESCCN(Cc1ccccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)c(NC)c1[N+](=O)[O-]
InChIInChI=1S/C17H16ClF3N4O4/c1-3-23(9-10-6-4-5-7-12(10)18)15-13(24(26)27)8-11(17(19,20)21)14(22-2)16(15)25(28)29/h4-8,22H,3,9H2,1-2H3
InChIKeyXFMCJWOEOMMDDK-UHFFFAOYSA-N
XLogP5.24
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 55.24
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 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine (CID 21325525) is 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine is CCN(Cc1ccccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)c(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is XFMCJWOEOMMDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O4/c1-3-23(9-10-6-4-5-7-12(10)18)15-13(24(26)27)8-11(17(19,20)21)14(22-2)16(15)25(28)29/h4-8,22H,3,9H2,1-2H3.
What are the key properties of 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine?
3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 432.79 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chlorophenyl)methyl]-3-N-ethyl-1-N-methyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 21325525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).