3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

C10H9ClF3N3O4 — CID 12637737

IUPAC3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
SMILESCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H9ClF3N3O4/c1-2-3-15-8-6(16(18)19)4-5(10(12,13)14)7(11)9(8)17(20)21/h4,15H,2-3H2,1H3
InChIKeyMPPPRVBUBYYAFI-UHFFFAOYSA-N
MW327.65 g/mol
LogP4.00
Rot. Bonds5

About 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline (PubChem CID 12637737) has the molecular formula C10H9ClF3N3O4 and a molecular weight of 327.65 g/mol. Its IUPAC name is 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
PubChem CID12637737
Molecular FormulaC10H9ClF3N3O4
Molecular Weight327.65 g/mol
Exact Mass327.02
IUPAC Name3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
SMILESCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H9ClF3N3O4/c1-2-3-15-8-6(16(18)19)4-5(10(12,13)14)7(11)9(8)17(20)21/h4,15H,2-3H2,1H3
InChIKeyMPPPRVBUBYYAFI-UHFFFAOYSA-N
XLogP4.00
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline (CID 12637737) is 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline is CCCNc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline?
The InChIKey is MPPPRVBUBYYAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O4/c1-2-3-15-8-6(16(18)19)4-5(10(12,13)14)7(11)9(8)17(20)21/h4,15H,2-3H2,1H3.
What are the key properties of 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline?
3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline has a molecular weight of 327.65 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 12637737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).