2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline

C14H7F5N4O7 — CID 20554521

IUPAC2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7F5N4O7/c15-13(16,17)14(18,19)30-9-3-1-2-7(4-9)20-12-10(22(26)27)5-8(21(24)25)6-11(12)23(28)29/h1-6,20H
InChIKeyVYRFSCZAKSARGV-UHFFFAOYSA-N
MW438.22 g/mol
LogP4.69
Rot. Bonds7

About 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline

2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline (PubChem CID 20554521) has the molecular formula C14H7F5N4O7 and a molecular weight of 438.22 g/mol. Its IUPAC name is 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline.

Molecular Properties

Compound Name2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline
PubChem CID20554521
Molecular FormulaC14H7F5N4O7
Molecular Weight438.22 g/mol
Exact Mass438.02
IUPAC Name2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7F5N4O7/c15-13(16,17)14(18,19)30-9-3-1-2-7(4-9)20-12-10(22(26)27)5-8(21(24)25)6-11(12)23(28)29/h1-6,20H
InChIKeyVYRFSCZAKSARGV-UHFFFAOYSA-N
XLogP4.69
TPSA150.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807399
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
N-(3,4-dibromophenyl)-2,4,6-trinitroaniline
CID 21440771
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
N-(2,4-difluorophenyl)-2,4,6-trinitroaniline
CID 21440770
N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769746
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline?
The IUPAC name of 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline (CID 20554521) is 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline.
What is the SMILES notation for 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline?
The canonical SMILES for 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline?
The InChIKey is VYRFSCZAKSARGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5N4O7/c15-13(16,17)14(18,19)30-9-3-1-2-7(4-9)20-12-10(22(26)27)5-8(21(24)25)6-11(12)23(28)29/h1-6,20H.
What are the key properties of 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline?
2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline has a molecular weight of 438.22 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline is sourced from PubChem (CID 20554521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).