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

C14H8F4N4O7 — CID 12807399

IUPAC2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8F4N4O7/c15-13(16)14(17,18)29-9-3-1-2-7(4-9)19-12-10(21(25)26)5-8(20(23)24)6-11(12)22(27)28/h1-6,13,19H
InChIKeyHOCXTEZXMSALQQ-UHFFFAOYSA-N
MW420.23 g/mol
LogP4.39
Rot. Bonds8

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

2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline (PubChem CID 12807399) has the molecular formula C14H8F4N4O7 and a molecular weight of 420.23 g/mol. Its IUPAC name is 2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline.

Molecular Properties

Compound Name2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
PubChem CID12807399
Molecular FormulaC14H8F4N4O7
Molecular Weight420.23 g/mol
Exact Mass420.03
IUPAC Name2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8F4N4O7/c15-13(16)14(17,18)29-9-3-1-2-7(4-9)19-12-10(21(25)26)5-8(20(23)24)6-11(12)22(27)28/h1-6,13,19H
InChIKeyHOCXTEZXMSALQQ-UHFFFAOYSA-N
XLogP4.39
TPSA150.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 54.39
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-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline
CID 20554521
2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
CID 3763224
2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
CID 12807402
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
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
4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one
CID 139976279
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
2,2,2-trifluoro-N-[2-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 121234879

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The IUPAC name of 2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline (CID 12807399) is 2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline.
What is the SMILES notation for 2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The canonical SMILES for 2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(OC(F)(F)C(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
The InChIKey is HOCXTEZXMSALQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N4O7/c15-13(16)14(17,18)29-9-3-1-2-7(4-9)19-12-10(21(25)26)5-8(20(23)24)6-11(12)22(27)28/h1-6,13,19H.
What are the key properties of 2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline?
2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline has a molecular weight of 420.23 g/mol, XLogP of 4.39, 8 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-tetrafluoroethoxy)phenyl]aniline is sourced from PubChem (CID 12807399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).