2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline

C14H7F6N3O5S — CID 4093632

IUPAC2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H7F6N3O5S/c15-13(16,17)7-5-10(22(24)25)12(11(6-7)23(26)27)21-8-1-3-9(4-2-8)29(28)14(18,19)20/h1-6,21H
InChIKeyKIZSQALUUPTZIN-UHFFFAOYSA-N
MW443.28 g/mol
LogP4.89
Rot. Bonds5

About 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline

2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline (PubChem CID 4093632) has the molecular formula C14H7F6N3O5S and a molecular weight of 443.28 g/mol. Its IUPAC name is 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline.

Molecular Properties

Compound Name2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
PubChem CID4093632
Molecular FormulaC14H7F6N3O5S
Molecular Weight443.28 g/mol
Exact Mass443.00
IUPAC Name2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H7F6N3O5S/c15-13(16,17)7-5-10(22(24)25)12(11(6-7)23(26)27)21-8-1-3-9(4-2-8)29(28)14(18,19)20/h1-6,21H
InChIKeyKIZSQALUUPTZIN-UHFFFAOYSA-N
XLogP4.89
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
CID 162540890
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
CID 12807402
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
CID 19425998
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
CID 25356872
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline
CID 88773226

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline?
The IUPAC name of 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline (CID 4093632) is 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline.
What is the SMILES notation for 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline?
The canonical SMILES for 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline?
The InChIKey is KIZSQALUUPTZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N3O5S/c15-13(16,17)7-5-10(22(24)25)12(11(6-7)23(26)27)21-8-1-3-9(4-2-8)29(28)14(18,19)20/h1-6,21H.
What are the key properties of 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline?
2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline has a molecular weight of 443.28 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline is sourced from PubChem (CID 4093632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).