CID 175074255

C19H16Cl3F2N2O3Se — CID 175074255

IUPAC—
SMILESO=[Se](=O)C1N(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C=CN1C(F)F
InChIInChI=1S/C19H16Cl3F2N2O3Se/c20-13-3-1-12(2-4-13)11-29-17(15-6-5-14(21)9-16(15)22)10-25-7-8-26(18(23)24)19(25)30(27)28/h1-9,17-19H,10-11H2
InChIKeySWTWFSVOMUGEHM-UHFFFAOYSA-N
MW543.66 g/mol
LogP5.43
Rot. Bonds8

About CID 175074255

CID 175074255 (PubChem CID 175074255) has the molecular formula C19H16Cl3F2N2O3Se and a molecular weight of 543.66 g/mol.

Molecular Properties

Compound NameCID 175074255
PubChem CID175074255
Molecular FormulaC19H16Cl3F2N2O3Se
Molecular Weight543.66 g/mol
Exact Mass542.94
IUPAC Name—
SMILESO=[Se](=O)C1N(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C=CN1C(F)F
InChIInChI=1S/C19H16Cl3F2N2O3Se/c20-13-3-1-12(2-4-13)11-29-17(15-6-5-14(21)9-16(15)22)10-25-7-8-26(18(23)24)19(25)30(27)28/h1-9,17-19H,10-11H2
InChIKeySWTWFSVOMUGEHM-UHFFFAOYSA-N
XLogP5.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175074255?
The IUPAC name of CID 175074255 (CID 175074255) is not available.
What is the SMILES notation for CID 175074255?
The canonical SMILES for CID 175074255 is O=[Se](=O)C1N(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)C=CN1C(F)F.
What is the InChIKey of CID 175074255?
The InChIKey is SWTWFSVOMUGEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3F2N2O3Se/c20-13-3-1-12(2-4-13)11-29-17(15-6-5-14(21)9-16(15)22)10-25-7-8-26(18(23)24)19(25)30(27)28/h1-9,17-19H,10-11H2.
What are the key properties of CID 175074255?
CID 175074255 has a molecular weight of 543.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175074255 is sourced from PubChem (CID 175074255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).