2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline

C16H12F3N3O4 — CID 88624844

IUPAC2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
SMILESC=CCN(c1ccccc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H12F3N3O4/c1-2-8-20(11-6-4-3-5-7-11)15-13(16(17,18)19)9-12(21(23)24)10-14(15)22(25)26/h2-7,9-10H,1,8H2
InChIKeyGZWIGFRBHATOML-UHFFFAOYSA-N
MW367.28 g/mol
LogP4.85
Rot. Bonds6

About 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline

2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline (PubChem CID 88624844) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
PubChem CID88624844
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
SMILESC=CCN(c1ccccc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H12F3N3O4/c1-2-8-20(11-6-4-3-5-7-11)15-13(16(17,18)19)9-12(21(23)24)10-14(15)22(25)26/h2-7,9-10H,1,8H2
InChIKeyGZWIGFRBHATOML-UHFFFAOYSA-N
XLogP4.85
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 20551064
2-nitro-N-phenyl-N-prop-2-enylaniline
CID 10967040
N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
1,1-diphenyl-2,2-bis(2,4,6-trinitrophenyl)hydrazine
CID 172790717
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide
CID 20568551
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729
N-methoxy-2,6-dinitro-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 54242312
N-[1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
CID 73174643
N-[(1R)-1-(4-bromophenyl)ethyl]-4-nitro-N-prop-2-enyl-3-(trifluoromethyl)aniline
CID 12001054

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline?
The IUPAC name of 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline (CID 88624844) is 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline?
The canonical SMILES for 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline is C=CCN(c1ccccc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline?
The InChIKey is GZWIGFRBHATOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c1-2-8-20(11-6-4-3-5-7-11)15-13(16(17,18)19)9-12(21(23)24)10-14(15)22(25)26/h2-7,9-10H,1,8H2.
What are the key properties of 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline?
2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline has a molecular weight of 367.28 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline is sourced from PubChem (CID 88624844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).