CID 170611503

C15H22BFN3O2+ — CID 170611503

IUPAC—
SMILES[B]c1cc(F)cc(N)c1C(=[NH2+])CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H21BFN3O2/c1-15(2,3)22-14(21)20-6-4-5-11(18)13-10(16)7-9(17)8-12(13)19/h7-8,18H,4-6,19H2,1-3H3,(H,20,21)/p+1
InChIKeyXNAGIOXCASRFDI-UHFFFAOYSA-O
MW306.17 g/mol
LogP0.05
Rot. Bonds5

About CID 170611503

CID 170611503 (PubChem CID 170611503) has the molecular formula C15H22BFN3O2+ and a molecular weight of 306.17 g/mol.

Molecular Properties

Compound NameCID 170611503
PubChem CID170611503
Molecular FormulaC15H22BFN3O2+
Molecular Weight306.17 g/mol
Exact Mass306.18
IUPAC Name—
SMILES[B]c1cc(F)cc(N)c1C(=[NH2+])CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H21BFN3O2/c1-15(2,3)22-14(21)20-6-4-5-11(18)13-10(16)7-9(17)8-12(13)19/h7-8,18H,4-6,19H2,1-3H3,(H,20,21)/p+1
InChIKeyXNAGIOXCASRFDI-UHFFFAOYSA-O
XLogP0.05
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170611503?
The IUPAC name of CID 170611503 (CID 170611503) is not available.
What is the SMILES notation for CID 170611503?
The canonical SMILES for CID 170611503 is [B]c1cc(F)cc(N)c1C(=[NH2+])CCCNC(=O)OC(C)(C)C.
What is the InChIKey of CID 170611503?
The InChIKey is XNAGIOXCASRFDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21BFN3O2/c1-15(2,3)22-14(21)20-6-4-5-11(18)13-10(16)7-9(17)8-12(13)19/h7-8,18H,4-6,19H2,1-3H3,(H,20,21)/p+1.
What are the key properties of CID 170611503?
CID 170611503 has a molecular weight of 306.17 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170611503 is sourced from PubChem (CID 170611503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).