CID 172942148

C17H13ClF3N3O3S — CID 172942148

IUPAC—
SMILESC/C(=N\OCc1ccc(C#N)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C17H12ClF3N2O.HNO2S/c1-11(15-8-14(18)6-7-16(15)17(19,20)21)23-24-10-13-4-2-12(9-22)3-5-13;1-4(2)3/h2-8H,10H2,1H3;1H/b23-11+;
InChIKeyIGCDTKLFXGNETO-YDLOHEMZSA-N
MW431.82 g/mol
LogP4.80
Rot. Bonds4

About CID 172942148

CID 172942148 (PubChem CID 172942148) has the molecular formula C17H13ClF3N3O3S and a molecular weight of 431.82 g/mol.

Molecular Properties

Compound NameCID 172942148
PubChem CID172942148
Molecular FormulaC17H13ClF3N3O3S
Molecular Weight431.82 g/mol
Exact Mass431.03
IUPAC Name—
SMILESC/C(=N\OCc1ccc(C#N)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C17H12ClF3N2O.HNO2S/c1-11(15-8-14(18)6-7-16(15)17(19,20)21)23-24-10-13-4-2-12(9-22)3-5-13;1-4(2)3/h2-8H,10H2,1H3;1H/b23-11+;
InChIKeyIGCDTKLFXGNETO-YDLOHEMZSA-N
XLogP4.80
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-N-[(4-chlorophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]ethanimine
CID 88957258
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-nitrophenyl)methoxy]ethanimine
CID 59021225
CID 172981678
CID 172981678
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethoxy)ethanimine
CID 88957471
(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
CID 172952844
CID 172952844
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(cyclopentylmethoxy)ethanimine
CID 88957472
N-[(4-bromophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]propan-1-imine
CID 123957835
CID 123691657
CID 123691657
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
(E)-N-[(4-chlorophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]-1-phenylmethanimine
CID 88957318

Frequently Asked Questions

What is the IUPAC name of CID 172942148?
The IUPAC name of CID 172942148 (CID 172942148) is not available.
What is the SMILES notation for CID 172942148?
The canonical SMILES for CID 172942148 is C/C(=N\OCc1ccc(C#N)cc1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 172942148?
The InChIKey is IGCDTKLFXGNETO-YDLOHEMZSA-N. The full InChI is InChI=1S/C17H12ClF3N2O.HNO2S/c1-11(15-8-14(18)6-7-16(15)17(19,20)21)23-24-10-13-4-2-12(9-22)3-5-13;1-4(2)3/h2-8H,10H2,1H3;1H/b23-11+;.
What are the key properties of CID 172942148?
CID 172942148 has a molecular weight of 431.82 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172942148 is sourced from PubChem (CID 172942148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).