CID 172981678

C12H10Cl3F3N2O3S — CID 172981678

IUPAC—
SMILESC/C(=N\OCC=C(Cl)Cl)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C12H9Cl3F3NO.HNO2S/c1-7(19-20-5-4-11(14)15)9-6-8(13)2-3-10(9)12(16,17)18;1-4(2)3/h2-4,6H,5H2,1H3;1H/b19-7+;
InChIKeyFOUZJQYOLADXSO-YRQQTYEQSA-N
MW425.64 g/mol
LogP5.05
Rot. Bonds4

About CID 172981678

CID 172981678 (PubChem CID 172981678) has the molecular formula C12H10Cl3F3N2O3S and a molecular weight of 425.64 g/mol.

Molecular Properties

Compound NameCID 172981678
PubChem CID172981678
Molecular FormulaC12H10Cl3F3N2O3S
Molecular Weight425.64 g/mol
Exact Mass423.94
IUPAC Name—
SMILESC/C(=N\OCC=C(Cl)Cl)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C12H9Cl3F3NO.HNO2S/c1-7(19-20-5-4-11(14)15)9-6-8(13)2-3-10(9)12(16,17)18;1-4(2)3/h2-4,6H,5H2,1H3;1H/b19-7+;
InChIKeyFOUZJQYOLADXSO-YRQQTYEQSA-N
XLogP5.05
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 172949428
CID 172949428
(E)-N-[(4-chlorophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]ethanimine
CID 88957258
CID 172942148
CID 172942148
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,6-difluorophenyl)methoxy]ethanimine
CID 88957299
1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,6-dichlorophenyl)methoxy]ethanimine
CID 123195417
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(cyclopentylmethoxy)ethanimine
CID 88957472
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-nitrophenyl)methoxy]ethanimine
CID 59021225
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethoxy)ethanimine
CID 88957471
(Z)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(4-methylphenoxy)ethanimine
CID 123826355
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-cyclohexyloxyethanimine
CID 88957441
1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(2-methylphenoxy)ethanimine
CID 123685035
CID 172959901
CID 172959901

Frequently Asked Questions

What is the IUPAC name of CID 172981678?
The IUPAC name of CID 172981678 (CID 172981678) is not available.
What is the SMILES notation for CID 172981678?
The canonical SMILES for CID 172981678 is C/C(=N\OCC=C(Cl)Cl)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 172981678?
The InChIKey is FOUZJQYOLADXSO-YRQQTYEQSA-N. The full InChI is InChI=1S/C12H9Cl3F3NO.HNO2S/c1-7(19-20-5-4-11(14)15)9-6-8(13)2-3-10(9)12(16,17)18;1-4(2)3/h2-4,6H,5H2,1H3;1H/b19-7+;.
What are the key properties of CID 172981678?
CID 172981678 has a molecular weight of 425.64 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172981678 is sourced from PubChem (CID 172981678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).