CID 156868761

C16H8B2F4N6 — CID 156868761

IUPAC—
SMILES[B]c1nc2c(Cc3ccccc3F)nc(-c3n[nH]c(C(F)(F)F)n3)cn2c1[B]
InChIInChI=1S/C16H8B2F4N6/c17-11-12(18)28-6-10(13-25-15(27-26-13)16(20,21)22)23-9(14(28)24-11)5-7-3-1-2-4-8(7)19/h1-4,6H,5H2,(H,25,26,27)
InChIKeyTYDLHFFVVOAKDA-UHFFFAOYSA-N
MW381.90 g/mol
LogP0.85
Rot. Bonds3

About CID 156868761

CID 156868761 (PubChem CID 156868761) has the molecular formula C16H8B2F4N6 and a molecular weight of 381.90 g/mol.

Molecular Properties

Compound NameCID 156868761
PubChem CID156868761
Molecular FormulaC16H8B2F4N6
Molecular Weight381.90 g/mol
Exact Mass382.09
IUPAC Name—
SMILES[B]c1nc2c(Cc3ccccc3F)nc(-c3n[nH]c(C(F)(F)F)n3)cn2c1[B]
InChIInChI=1S/C16H8B2F4N6/c17-11-12(18)28-6-10(13-25-15(27-26-13)16(20,21)22)23-9(14(28)24-11)5-7-3-1-2-4-8(7)19/h1-4,6H,5H2,(H,25,26,27)
InChIKeyTYDLHFFVVOAKDA-UHFFFAOYSA-N
XLogP0.85
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 156868740
CID 156868740
8-[(2-fluorophenyl)methyl]-3-iodo-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrazine
CID 134304600
butan-2-one;8-[(2-fluorophenyl)methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrazine
CID 139467739
ethyl acetate;8-[(2-fluorophenyl)methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrazine
CID 139467151
8-[(2-fluorophenyl)methyl]-1-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-8aH-[1,2,4]triazolo[1,5-a]pyrazine
CID 170086793
1-[[2-[3-chloro-8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-fluoropyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 142611039
2-fluoro-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 167843343
1-[(2,5-difluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrazolo[5,4-b]pyridine
CID 134498648
6-fluoro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrimidine
CID 171521953
2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile
CID 142611034
8-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyrimidine-6-carboxylic acid
CID 141366500
1-(pyrimidin-5-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,5-a]pyridine
CID 56598462

Frequently Asked Questions

What is the IUPAC name of CID 156868761?
The IUPAC name of CID 156868761 (CID 156868761) is not available.
What is the SMILES notation for CID 156868761?
The canonical SMILES for CID 156868761 is [B]c1nc2c(Cc3ccccc3F)nc(-c3n[nH]c(C(F)(F)F)n3)cn2c1[B].
What is the InChIKey of CID 156868761?
The InChIKey is TYDLHFFVVOAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8B2F4N6/c17-11-12(18)28-6-10(13-25-15(27-26-13)16(20,21)22)23-9(14(28)24-11)5-7-3-1-2-4-8(7)19/h1-4,6H,5H2,(H,25,26,27).
What are the key properties of CID 156868761?
CID 156868761 has a molecular weight of 381.90 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156868761 is sourced from PubChem (CID 156868761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).