2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline

C16H10F3N3O4S2 — CID 4129604

IUPAC2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1ccc(-c2cccs2)s1
InChIInChI=1S/C16H10F3N3O4S2/c17-16(18,19)9-6-11(21(23)24)15(12(7-9)22(25)26)20-8-10-3-4-14(28-10)13-2-1-5-27-13/h1-7,20H,8H2
InChIKeyJBALYFKTTLQJCU-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.92
Rot. Bonds6

About 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline

2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 4129604) has the molecular formula C16H10F3N3O4S2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID4129604
Molecular FormulaC16H10F3N3O4S2
Molecular Weight429.40 g/mol
Exact Mass429.01
IUPAC Name2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1ccc(-c2cccs2)s1
InChIInChI=1S/C16H10F3N3O4S2/c17-16(18,19)9-6-11(21(23)24)15(12(7-9)22(25)26)20-8-10-3-4-14(28-10)13-2-1-5-27-13/h1-7,20H,8H2
InChIKeyJBALYFKTTLQJCU-UHFFFAOYSA-N
XLogP5.92
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline
CID 133293645
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310767
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 2797675
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline (CID 4129604) is 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1ccc(-c2cccs2)s1.
What is the InChIKey of 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is JBALYFKTTLQJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O4S2/c17-16(18,19)9-6-11(21(23)24)15(12(7-9)22(25)26)20-8-10-3-4-14(28-10)13-2-1-5-27-13/h1-7,20H,8H2.
What are the key properties of 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline?
2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 429.40 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 4129604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).