4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline

C14H8F6I2N2S — CID 154170212

IUPAC4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline
SMILESFC(F)(F)N(SN(c1ccc(I)cc1)C(F)(F)F)c1ccc(I)cc1
InChIInChI=1S/C14H8F6I2N2S/c15-13(16,17)23(11-5-1-9(21)2-6-11)25-24(14(18,19)20)12-7-3-10(22)4-8-12/h1-8H
InChIKeyDAPCHWZLJISKGM-UHFFFAOYSA-N
MW604.09 g/mol
LogP6.81
Rot. Bonds4

About 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline

4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline (PubChem CID 154170212) has the molecular formula C14H8F6I2N2S and a molecular weight of 604.09 g/mol. Its IUPAC name is 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline
PubChem CID154170212
Molecular FormulaC14H8F6I2N2S
Molecular Weight604.09 g/mol
Exact Mass603.84
IUPAC Name4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline
SMILESFC(F)(F)N(SN(c1ccc(I)cc1)C(F)(F)F)c1ccc(I)cc1
InChIInChI=1S/C14H8F6I2N2S/c15-13(16,17)23(11-5-1-9(21)2-6-11)25-24(14(18,19)20)12-7-3-10(22)4-8-12/h1-8H
InChIKeyDAPCHWZLJISKGM-UHFFFAOYSA-N
XLogP6.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.09
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline?
The IUPAC name of 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline (CID 154170212) is 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline.
What is the SMILES notation for 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline?
The canonical SMILES for 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline is FC(F)(F)N(SN(c1ccc(I)cc1)C(F)(F)F)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline?
The InChIKey is DAPCHWZLJISKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6I2N2S/c15-13(16,17)23(11-5-1-9(21)2-6-11)25-24(14(18,19)20)12-7-3-10(22)4-8-12/h1-8H.
What are the key properties of 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline?
4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline has a molecular weight of 604.09 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[4-iodo-N-(trifluoromethyl)anilino]sulfanyl-N-(trifluoromethyl)aniline is sourced from PubChem (CID 154170212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).