CID 88576932

C17H14BCl2F3N2 — CID 88576932

IUPAC—
SMILES[B]c1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N
InChIInChI=1S/C17H14BCl2F3N2/c18-14-8-13(1-2-15(14)24)25-4-3-16(9-25,17(21,22)23)10-5-11(19)7-12(20)6-10/h1-2,5-8H,3-4,9,24H2
InChIKeyFJXRSKACFQODLL-UHFFFAOYSA-N
MW385.03 g/mol
LogP4.08
Rot. Bonds2

About CID 88576932

CID 88576932 (PubChem CID 88576932) has the molecular formula C17H14BCl2F3N2 and a molecular weight of 385.03 g/mol.

Molecular Properties

Compound NameCID 88576932
PubChem CID88576932
Molecular FormulaC17H14BCl2F3N2
Molecular Weight385.03 g/mol
Exact Mass384.06
IUPAC Name—
SMILES[B]c1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N
InChIInChI=1S/C17H14BCl2F3N2/c18-14-8-13(1-2-15(14)24)25-4-3-16(9-25,17(21,22)23)10-5-11(19)7-12(20)6-10/h1-2,5-8H,3-4,9,24H2
InChIKeyFJXRSKACFQODLL-UHFFFAOYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.03
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88576932?
The IUPAC name of CID 88576932 (CID 88576932) is not available.
What is the SMILES notation for CID 88576932?
The canonical SMILES for CID 88576932 is [B]c1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N.
What is the InChIKey of CID 88576932?
The InChIKey is FJXRSKACFQODLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BCl2F3N2/c18-14-8-13(1-2-15(14)24)25-4-3-16(9-25,17(21,22)23)10-5-11(19)7-12(20)6-10/h1-2,5-8H,3-4,9,24H2.
What are the key properties of CID 88576932?
CID 88576932 has a molecular weight of 385.03 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88576932 is sourced from PubChem (CID 88576932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).