CID 172952844

C23H20ClF3N2O3S — CID 172952844

IUPAC—
SMILESCC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C23H19ClF3NO.HNO2S/c1-2-22(20-14-19(24)12-13-21(20)23(25,26)27)28-29-15-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-4(2)3/h3-14H,2,15H2,1H3;1H/b28-22+;
InChIKeyOAYNVLNPUZLEBV-GVWDPOEBSA-N
MW496.94 g/mol
LogP6.98
Rot. Bonds6

About CID 172952844

CID 172952844 (PubChem CID 172952844) has the molecular formula C23H20ClF3N2O3S and a molecular weight of 496.94 g/mol.

Molecular Properties

Compound NameCID 172952844
PubChem CID172952844
Molecular FormulaC23H20ClF3N2O3S
Molecular Weight496.94 g/mol
Exact Mass496.08
IUPAC Name—
SMILESCC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C23H19ClF3NO.HNO2S/c1-2-22(20-14-19(24)12-13-21(20)23(25,26)27)28-29-15-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-4(2)3/h3-14H,2,15H2,1H3;1H/b28-22+;
InChIKeyOAYNVLNPUZLEBV-GVWDPOEBSA-N
XLogP6.98
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.94
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]propan-1-imine
CID 123957835
CID 172986959
CID 172986959
(E)-N-[(4-bromophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]butan-1-imine
CID 88957365
(E)-N-[(4-chlorophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-phenylmethanimine
CID 88957318
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(2-methoxyethoxy)propan-1-imine
CID 88957466
CID 172952274
CID 172952274
(E)-N-[(4-chlorophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]ethanimine
CID 88957258
CID 172959901
CID 172959901
CID 172942148
CID 172942148
(E)-N-[(4-bromophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-phenylmethanimine
CID 88957319
N-[4-chloro-2-[N-[(4-chlorophenyl)methoxy]-C-ethylcarbonimidoyl]phenyl]-N-(trifluoromethylsulfonyl)acetamide
CID 76839251
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine
CID 59021079

Frequently Asked Questions

What is the IUPAC name of CID 172952844?
The IUPAC name of CID 172952844 (CID 172952844) is not available.
What is the SMILES notation for CID 172952844?
The canonical SMILES for CID 172952844 is CC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 172952844?
The InChIKey is OAYNVLNPUZLEBV-GVWDPOEBSA-N. The full InChI is InChI=1S/C23H19ClF3NO.HNO2S/c1-2-22(20-14-19(24)12-13-21(20)23(25,26)27)28-29-15-16-8-10-18(11-9-16)17-6-4-3-5-7-17;1-4(2)3/h3-14H,2,15H2,1H3;1H/b28-22+;.
What are the key properties of CID 172952844?
CID 172952844 has a molecular weight of 496.94 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172952844 is sourced from PubChem (CID 172952844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).