CID 171057101

C17H7F12N2Se — CID 171057101

IUPAC—
SMILESFC(F)(F)c1cc(/N=C(\[Se])Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H7F12N2Se/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H,30,31)
InChIKeyXQGAAHWYEQVDGI-UHFFFAOYSA-N
MW546.19 g/mol
LogP7.03
Rot. Bonds2

About CID 171057101

CID 171057101 (PubChem CID 171057101) has the molecular formula C17H7F12N2Se and a molecular weight of 546.19 g/mol.

Molecular Properties

Compound NameCID 171057101
PubChem CID171057101
Molecular FormulaC17H7F12N2Se
Molecular Weight546.19 g/mol
Exact Mass546.96
IUPAC Name—
SMILESFC(F)(F)c1cc(/N=C(\[Se])Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H7F12N2Se/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H,30,31)
InChIKeyXQGAAHWYEQVDGI-UHFFFAOYSA-N
XLogP7.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.19
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
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N'-[3,5-bis(trifluoromethyl)phenyl]-N-pyridin-3-yloxamide
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Frequently Asked Questions

What is the IUPAC name of CID 171057101?
The IUPAC name of CID 171057101 (CID 171057101) is not available.
What is the SMILES notation for CID 171057101?
The canonical SMILES for CID 171057101 is FC(F)(F)c1cc(/N=C(\[Se])Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of CID 171057101?
The InChIKey is XQGAAHWYEQVDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F12N2Se/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H,30,31).
What are the key properties of CID 171057101?
CID 171057101 has a molecular weight of 546.19 g/mol, XLogP of 7.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171057101 is sourced from PubChem (CID 171057101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).