CID 58197224

C17H18BrF2N3O3 — CID 58197224

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCC(OC(F)F)CC1
InChIInChI=1S/C17H18BrF2N3O3/c1-23-13(24)17(22-15(23)21)11-8-9(18)2-3-12(11)26-16(17)6-4-10(5-7-16)25-14(19)20/h2-3,8,10,14H,4-7H2,1H3,(H2,21,22)
InChIKeyVEMKSWQLZBRLCK-UHFFFAOYSA-N
MW430.25 g/mol
LogP2.74
Rot. Bonds2

About CID 58197224

CID 58197224 (PubChem CID 58197224) has the molecular formula C17H18BrF2N3O3 and a molecular weight of 430.25 g/mol.

Molecular Properties

Compound NameCID 58197224
PubChem CID58197224
Molecular FormulaC17H18BrF2N3O3
Molecular Weight430.25 g/mol
Exact Mass429.05
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCC(OC(F)F)CC1
InChIInChI=1S/C17H18BrF2N3O3/c1-23-13(24)17(22-15(23)21)11-8-9(18)2-3-12(11)26-16(17)6-4-10(5-7-16)25-14(19)20/h2-3,8,10,14H,4-7H2,1H3,(H2,21,22)
InChIKeyVEMKSWQLZBRLCK-UHFFFAOYSA-N
XLogP2.74
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58197224?
The IUPAC name of CID 58197224 (CID 58197224) is not available.
What is the SMILES notation for CID 58197224?
The canonical SMILES for CID 58197224 is CN1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCC(OC(F)F)CC1.
What is the InChIKey of CID 58197224?
The InChIKey is VEMKSWQLZBRLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O3/c1-23-13(24)17(22-15(23)21)11-8-9(18)2-3-12(11)26-16(17)6-4-10(5-7-16)25-14(19)20/h2-3,8,10,14H,4-7H2,1H3,(H2,21,22).
What are the key properties of CID 58197224?
CID 58197224 has a molecular weight of 430.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197224 is sourced from PubChem (CID 58197224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).