CID 172986959

C15H14ClF3N2O3S2 — CID 172986959

IUPAC—
SMILESCC/C(=N\OCc1cccs1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C15H13ClF3NOS.HNO2S/c1-2-14(20-21-9-11-4-3-7-22-11)12-8-10(16)5-6-13(12)15(17,18)19;1-4(2)3/h3-8H,2,9H2,1H3;1H/b20-14+;
InChIKeyCNVPLUXFPBKNDY-RANVTSCRSA-N
MW426.87 g/mol
LogP5.38
Rot. Bonds5

About CID 172986959

CID 172986959 (PubChem CID 172986959) has the molecular formula C15H14ClF3N2O3S2 and a molecular weight of 426.87 g/mol.

Molecular Properties

Compound NameCID 172986959
PubChem CID172986959
Molecular FormulaC15H14ClF3N2O3S2
Molecular Weight426.87 g/mol
Exact Mass426.01
IUPAC Name—
SMILESCC/C(=N\OCc1cccs1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C15H13ClF3NOS.HNO2S/c1-2-14(20-21-9-11-4-3-7-22-11)12-8-10(16)5-6-13(12)15(17,18)19;1-4(2)3/h3-8H,2,9H2,1H3;1H/b20-14+;
InChIKeyCNVPLUXFPBKNDY-RANVTSCRSA-N
XLogP5.38
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.38
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

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(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine
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CID 172944200
CID 172944200
(E)-N-[(4-bromophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]butan-1-imine
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CID 172952274
CID 172952274
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]propan-1-imine
CID 59021079
(E)-N-[(4-chlorophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]ethanimine
CID 88957258

Frequently Asked Questions

What is the IUPAC name of CID 172986959?
The IUPAC name of CID 172986959 (CID 172986959) is not available.
What is the SMILES notation for CID 172986959?
The canonical SMILES for CID 172986959 is CC/C(=N\OCc1cccs1)c1cc(Cl)ccc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 172986959?
The InChIKey is CNVPLUXFPBKNDY-RANVTSCRSA-N. The full InChI is InChI=1S/C15H13ClF3NOS.HNO2S/c1-2-14(20-21-9-11-4-3-7-22-11)12-8-10(16)5-6-13(12)15(17,18)19;1-4(2)3/h3-8H,2,9H2,1H3;1H/b20-14+;.
What are the key properties of CID 172986959?
CID 172986959 has a molecular weight of 426.87 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172986959 is sourced from PubChem (CID 172986959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).