CID 132967041

C16H11F3IO2- — CID 132967041

IUPAC—
SMILESO=C(O/C=C(\[IH-])c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H10F3IO2/c17-16(18,19)13-8-4-7-12(9-13)14(20)10-22-15(21)11-5-2-1-3-6-11/h1-10H/q-1/b14-10-
InChIKeyZJGSDXMXJASGSR-UVTDQMKNSA-N
MW419.16 g/mol
LogP1.15
Rot. Bonds3

About CID 132967041

CID 132967041 (PubChem CID 132967041) has the molecular formula C16H11F3IO2- and a molecular weight of 419.16 g/mol.

Molecular Properties

Compound NameCID 132967041
PubChem CID132967041
Molecular FormulaC16H11F3IO2-
Molecular Weight419.16 g/mol
Exact Mass418.98
IUPAC Name—
SMILESO=C(O/C=C(\[IH-])c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H10F3IO2/c17-16(18,19)13-8-4-7-12(9-13)14(20)10-22-15(21)11-5-2-1-3-6-11/h1-10H/q-1/b14-10-
InChIKeyZJGSDXMXJASGSR-UVTDQMKNSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
bromo 3-(trifluoromethyl)benzoate
CID 121344380
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 117266827
S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate
CID 132535624
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate
CID 142475492
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
2-methylprop-1-enyl benzoate
CID 10487501

Frequently Asked Questions

What is the IUPAC name of CID 132967041?
The IUPAC name of CID 132967041 (CID 132967041) is not available.
What is the SMILES notation for CID 132967041?
The canonical SMILES for CID 132967041 is O=C(O/C=C(\[IH-])c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of CID 132967041?
The InChIKey is ZJGSDXMXJASGSR-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H10F3IO2/c17-16(18,19)13-8-4-7-12(9-13)14(20)10-22-15(21)11-5-2-1-3-6-11/h1-10H/q-1/b14-10-.
What are the key properties of CID 132967041?
CID 132967041 has a molecular weight of 419.16 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132967041 is sourced from PubChem (CID 132967041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).