7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine

C23H16F12N4S — CID 129267260

IUPAC7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine
SMILESCC/C(=C\C(=C/CC(F)(F)F)C(F)(F)F)c1c(N)c(N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nsnc12
InChIInChI=1S/C23H16F12N4S/c1-2-9(5-11(21(27,28)29)3-4-20(24,25)26)14-16(36)17(37)15(19-18(14)38-40-39-19)10-6-12(22(30,31)32)8-13(7-10)23(33,34)35/h3,5-8H,2,4,36-37H2,1H3/b9-5+,11-3+
InChIKeyRUBOAJUXHMPESB-KOHRTDARSA-N
MW608.45 g/mol
LogP8.79
Rot. Bonds5

About 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine

7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 129267260) has the molecular formula C23H16F12N4S and a molecular weight of 608.45 g/mol. Its IUPAC name is 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

Compound Name7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine
PubChem CID129267260
Molecular FormulaC23H16F12N4S
Molecular Weight608.45 g/mol
Exact Mass608.09
IUPAC Name7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine
SMILESCC/C(=C\C(=C/CC(F)(F)F)C(F)(F)F)c1c(N)c(N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nsnc12
InChIInChI=1S/C23H16F12N4S/c1-2-9(5-11(21(27,28)29)3-4-20(24,25)26)14-16(36)17(37)15(19-18(14)38-40-39-19)10-6-12(22(30,31)32)8-13(7-10)23(33,34)35/h3,5-8H,2,4,36-37H2,1H3/b9-5+,11-3+
InChIKeyRUBOAJUXHMPESB-KOHRTDARSA-N
XLogP8.79
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.45
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine?
The IUPAC name of 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine (CID 129267260) is 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine.
What is the SMILES notation for 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine?
The canonical SMILES for 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine is CC/C(=C\C(=C/CC(F)(F)F)C(F)(F)F)c1c(N)c(N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nsnc12.
What is the InChIKey of 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine?
The InChIKey is RUBOAJUXHMPESB-KOHRTDARSA-N. The full InChI is InChI=1S/C23H16F12N4S/c1-2-9(5-11(21(27,28)29)3-4-20(24,25)26)14-16(36)17(37)15(19-18(14)38-40-39-19)10-6-12(22(30,31)32)8-13(7-10)23(33,34)35/h3,5-8H,2,4,36-37H2,1H3/b9-5+,11-3+.
What are the key properties of 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine?
7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 608.45 g/mol, XLogP of 8.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis(trifluoromethyl)phenyl]-4-[(3E,5E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-3,5-dien-3-yl]-2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 129267260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).