CID 123785451

C9H9BF3N3 — CID 123785451

IUPAC—
SMILES[B]c1cnc(N2CCC(C(F)(F)F)C2)nc1
InChIInChI=1S/C9H9BF3N3/c10-7-3-14-8(15-4-7)16-2-1-6(5-16)9(11,12)13/h3-4,6H,1-2,5H2
InChIKeySNZGPEHVPIZLMB-UHFFFAOYSA-N
MW227.00 g/mol
LogP0.66
Rot. Bonds1

About CID 123785451

CID 123785451 (PubChem CID 123785451) has the molecular formula C9H9BF3N3 and a molecular weight of 227.00 g/mol.

Molecular Properties

Compound NameCID 123785451
PubChem CID123785451
Molecular FormulaC9H9BF3N3
Molecular Weight227.00 g/mol
Exact Mass227.08
IUPAC Name—
SMILES[B]c1cnc(N2CCC(C(F)(F)F)C2)nc1
InChIInChI=1S/C9H9BF3N3/c10-7-3-14-8(15-4-7)16-2-1-6(5-16)9(11,12)13/h3-4,6H,1-2,5H2
InChIKeySNZGPEHVPIZLMB-UHFFFAOYSA-N
XLogP0.66
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.00
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde
CID 175981182
5-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 172880679
6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridin-3-amine
CID 129320766
2-chloro-3-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrazine
CID 121201202
5-chloro-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 162444888
2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
CID 160835366
4-propan-2-yl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine
CID 130437349
(1S)-1-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]ethanol
CID 114271915
2-(azetidin-3-yl)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine
CID 162745525
[6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrazin-2-yl]methanol
CID 114271971
[4-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]methanamine
CID 83188783
4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
CID 129320764

Frequently Asked Questions

What is the IUPAC name of CID 123785451?
The IUPAC name of CID 123785451 (CID 123785451) is not available.
What is the SMILES notation for CID 123785451?
The canonical SMILES for CID 123785451 is [B]c1cnc(N2CCC(C(F)(F)F)C2)nc1.
What is the InChIKey of CID 123785451?
The InChIKey is SNZGPEHVPIZLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3N3/c10-7-3-14-8(15-4-7)16-2-1-6(5-16)9(11,12)13/h3-4,6H,1-2,5H2.
What are the key properties of CID 123785451?
CID 123785451 has a molecular weight of 227.00 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123785451 is sourced from PubChem (CID 123785451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).