CID 169130932

C19H13BClF2N3O4 — CID 169130932

IUPAC—
SMILES[B]C(Oc1cc(C)n(-c2cc(C(=O)O)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F
InChIInChI=1S/C19H13BClF2N3O4/c1-8-6-24-12(19(28)29)5-13(8)26-9(2)3-14(15(21)18(26)27)30-17(20)16-11(23)4-10(22)7-25-16/h3-7,17H,1-2H3,(H,28,29)
InChIKeyYXZHCDTWSCMZJM-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.12
Rot. Bonds5

About CID 169130932

CID 169130932 (PubChem CID 169130932) has the molecular formula C19H13BClF2N3O4 and a molecular weight of 431.59 g/mol.

Molecular Properties

Compound NameCID 169130932
PubChem CID169130932
Molecular FormulaC19H13BClF2N3O4
Molecular Weight431.59 g/mol
Exact Mass431.07
IUPAC Name—
SMILES[B]C(Oc1cc(C)n(-c2cc(C(=O)O)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F
InChIInChI=1S/C19H13BClF2N3O4/c1-8-6-24-12(19(28)29)5-13(8)26-9(2)3-14(15(21)18(26)27)30-17(20)16-11(23)4-10(22)7-25-16/h3-7,17H,1-2H3,(H,28,29)
InChIKeyYXZHCDTWSCMZJM-UHFFFAOYSA-N
XLogP3.12
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169130932?
The IUPAC name of CID 169130932 (CID 169130932) is not available.
What is the SMILES notation for CID 169130932?
The canonical SMILES for CID 169130932 is [B]C(Oc1cc(C)n(-c2cc(C(=O)O)ncc2C)c(=O)c1Cl)c1ncc(F)cc1F.
What is the InChIKey of CID 169130932?
The InChIKey is YXZHCDTWSCMZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BClF2N3O4/c1-8-6-24-12(19(28)29)5-13(8)26-9(2)3-14(15(21)18(26)27)30-17(20)16-11(23)4-10(22)7-25-16/h3-7,17H,1-2H3,(H,28,29).
What are the key properties of CID 169130932?
CID 169130932 has a molecular weight of 431.59 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169130932 is sourced from PubChem (CID 169130932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).