CID 175489604

C8H22BFN3 — CID 175489604

IUPAC—
SMILESC1CCNC1.C1CCNC1.F.N.[B]
InChIInChI=1S/2C4H9N.B.FH.H3N/c2*1-2-4-5-3-1;;;/h2*5H,1-4H2;;1H;1H3
InChIKeyXQMRLUXATXOCMR-UHFFFAOYSA-N
MW190.09 g/mol
LogP0.67
Rot. Bonds

About CID 175489604

CID 175489604 (PubChem CID 175489604) has the molecular formula C8H22BFN3 and a molecular weight of 190.09 g/mol.

Molecular Properties

Compound NameCID 175489604
PubChem CID175489604
Molecular FormulaC8H22BFN3
Molecular Weight190.09 g/mol
Exact Mass190.19
IUPAC Name—
SMILESC1CCNC1.C1CCNC1.F.N.[B]
InChIInChI=1S/2C4H9N.B.FH.H3N/c2*1-2-4-5-3-1;;;/h2*5H,1-4H2;;1H;1H3
InChIKeyXQMRLUXATXOCMR-UHFFFAOYSA-N
XLogP0.67
TPSA59.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.09
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1,8,15,22-tetrazacyclooctacosane
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CID 57238597
azane;ethene;piperidine
CID 22597543
manganese;pyrrolidine;hydrochloride
CID 174974420
CID 174960010
CID 174960010

Frequently Asked Questions

What is the IUPAC name of CID 175489604?
The IUPAC name of CID 175489604 (CID 175489604) is not available.
What is the SMILES notation for CID 175489604?
The canonical SMILES for CID 175489604 is C1CCNC1.C1CCNC1.F.N.[B].
What is the InChIKey of CID 175489604?
The InChIKey is XQMRLUXATXOCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9N.B.FH.H3N/c2*1-2-4-5-3-1;;;/h2*5H,1-4H2;;1H;1H3.
What are the key properties of CID 175489604?
CID 175489604 has a molecular weight of 190.09 g/mol, XLogP of 0.67, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175489604 is sourced from PubChem (CID 175489604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).