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

C10H10F3N3O4 — CID 16379

IUPAC2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
SMILESCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O4/c1-2-3-14-9-7(15(17)18)4-6(10(11,12)13)5-8(9)16(19)20/h4-5,14H,2-3H2,1H3
InChIKeyQXXIZJPWGJDHKR-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.34
Rot. Bonds5

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

2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline (PubChem CID 16379) has the molecular formula C10H10F3N3O4 and a molecular weight of 293.20 g/mol. Its IUPAC name is 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
PubChem CID16379
Molecular FormulaC10H10F3N3O4
Molecular Weight293.20 g/mol
Exact Mass293.06
IUPAC Name2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
SMILESCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O4/c1-2-3-14-9-7(15(17)18)4-6(10(11,12)13)5-8(9)16(19)20/h4-5,14H,2-3H2,1H3
InChIKeyQXXIZJPWGJDHKR-UHFFFAOYSA-N
XLogP3.34
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.34
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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Related Compounds

4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
CID 9012399
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
5-fluoro-2-nitro-N-propylaniline
CID 50987928
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline (CID 16379) is 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline is CCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline?
The InChIKey is QXXIZJPWGJDHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O4/c1-2-3-14-9-7(15(17)18)4-6(10(11,12)13)5-8(9)16(19)20/h4-5,14H,2-3H2,1H3.
What are the key properties of 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline?
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline has a molecular weight of 293.20 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 16379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).