CID 160866192

C21H22F6O23 — CID 160866192

IUPAC—
SMILESCC=C(C)C.O=C(O)c1cc(OC(F)(F)F)ccc1O.O=Cc1cc(OC(F)(F)F)ccc1O.OOOOOOOOOOOOOOOO
InChIInChI=1S/C8H5F3O4.C8H5F3O3.C5H10.H2O16/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)14-6-1-2-7(13)5(3-6)4-12;1-4-5(2)3;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1-3,12H,(H,13,14);1-4,13H;4H,1-3H3;1-2H
InChIKeySLDNWAYNBINVHU-UHFFFAOYSA-N
MW756.37 g/mol
LogP5.12
Rot. Bonds17

About CID 160866192

CID 160866192 (PubChem CID 160866192) has the molecular formula C21H22F6O23 and a molecular weight of 756.37 g/mol.

Molecular Properties

Compound NameCID 160866192
PubChem CID160866192
Molecular FormulaC21H22F6O23
Molecular Weight756.37 g/mol
Exact Mass756.05
IUPAC Name—
SMILESCC=C(C)C.O=C(O)c1cc(OC(F)(F)F)ccc1O.O=Cc1cc(OC(F)(F)F)ccc1O.OOOOOOOOOOOOOOOO
InChIInChI=1S/C8H5F3O4.C8H5F3O3.C5H10.H2O16/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)14-6-1-2-7(13)5(3-6)4-12;1-4-5(2)3;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1-3,12H,(H,13,14);1-4,13H;4H,1-3H3;1-2H
InChIKeySLDNWAYNBINVHU-UHFFFAOYSA-N
XLogP5.12
TPSA282.97 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.37
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 2775103
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
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CID 54711457
2-hydroxy-5-(trifluoromethoxy)benzoyl chloride
CID 134639003
2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619101
2-chloro-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
CID 170998248
2-hydroxy-N-[(E)-[2-hydroxy-5-(trifluoromethoxy)phenyl]methylideneamino]benzamide
CID 135959938
2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde
CID 170837444
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
2-hydroxy-5-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 154115475

Frequently Asked Questions

What is the IUPAC name of CID 160866192?
The IUPAC name of CID 160866192 (CID 160866192) is not available.
What is the SMILES notation for CID 160866192?
The canonical SMILES for CID 160866192 is CC=C(C)C.O=C(O)c1cc(OC(F)(F)F)ccc1O.O=Cc1cc(OC(F)(F)F)ccc1O.OOOOOOOOOOOOOOOO.
What is the InChIKey of CID 160866192?
The InChIKey is SLDNWAYNBINVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4.C8H5F3O3.C5H10.H2O16/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)14-6-1-2-7(13)5(3-6)4-12;1-4-5(2)3;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1-3,12H,(H,13,14);1-4,13H;4H,1-3H3;1-2H.
What are the key properties of CID 160866192?
CID 160866192 has a molecular weight of 756.37 g/mol, XLogP of 5.12, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160866192 is sourced from PubChem (CID 160866192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).