CID 176571324

C11H3BF3N3 — CID 176571324

IUPAC—
SMILES[B]c1c(C#N)c(C#N)cc(CC#N)c1C(F)(F)F
InChIInChI=1S/C11H3BF3N3/c12-10-8(5-18)7(4-17)3-6(1-2-16)9(10)11(13,14)15/h3H,1H2
InChIKeyHZBPCZTZWCYZHE-UHFFFAOYSA-N
MW244.97 g/mol
LogP1.31
Rot. Bonds1

About CID 176571324

CID 176571324 (PubChem CID 176571324) has the molecular formula C11H3BF3N3 and a molecular weight of 244.97 g/mol.

Molecular Properties

Compound NameCID 176571324
PubChem CID176571324
Molecular FormulaC11H3BF3N3
Molecular Weight244.97 g/mol
Exact Mass245.04
IUPAC Name—
SMILES[B]c1c(C#N)c(C#N)cc(CC#N)c1C(F)(F)F
InChIInChI=1S/C11H3BF3N3/c12-10-8(5-18)7(4-17)3-6(1-2-16)9(10)11(13,14)15/h3H,1H2
InChIKeyHZBPCZTZWCYZHE-UHFFFAOYSA-N
XLogP1.31
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.97
LogP ≤ 51.31
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

5-(cyanomethyl)-2,3-bis(trifluoromethyl)benzene-1,4-dicarbonitrile
CID 174342145
5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 166914554
4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
CID 174341924
2-[3,5-difluoro-2,4-bis(trifluoromethyl)phenyl]acetonitrile
CID 167035323
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
5-(cyanomethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106427
5-(cyanomethyl)-2-hydroxy-4-(trifluoromethyl)benzonitrile
CID 171020128
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile
CID 171020418
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031354

Frequently Asked Questions

What is the IUPAC name of CID 176571324?
The IUPAC name of CID 176571324 (CID 176571324) is not available.
What is the SMILES notation for CID 176571324?
The canonical SMILES for CID 176571324 is [B]c1c(C#N)c(C#N)cc(CC#N)c1C(F)(F)F.
What is the InChIKey of CID 176571324?
The InChIKey is HZBPCZTZWCYZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3BF3N3/c12-10-8(5-18)7(4-17)3-6(1-2-16)9(10)11(13,14)15/h3H,1H2.
What are the key properties of CID 176571324?
CID 176571324 has a molecular weight of 244.97 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176571324 is sourced from PubChem (CID 176571324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).