CID 177015237

C11H12BF3N2O4 — CID 177015237

IUPAC—
SMILES[B]c1ncc(C(F)(F)F)nc1OC1COC(C)C(O)C1O
InChIInChI=1S/C11H12BF3N2O4/c1-4-7(18)8(19)5(3-20-4)21-10-9(12)16-2-6(17-10)11(13,14)15/h2,4-5,7-8,18-19H,3H2,1H3
InChIKeyVRSUTMZRAHGYPV-UHFFFAOYSA-N
MW304.03 g/mol
LogP-0.82
Rot. Bonds2

About CID 177015237

CID 177015237 (PubChem CID 177015237) has the molecular formula C11H12BF3N2O4 and a molecular weight of 304.03 g/mol.

Molecular Properties

Compound NameCID 177015237
PubChem CID177015237
Molecular FormulaC11H12BF3N2O4
Molecular Weight304.03 g/mol
Exact Mass304.08
IUPAC Name—
SMILES[B]c1ncc(C(F)(F)F)nc1OC1COC(C)C(O)C1O
InChIInChI=1S/C11H12BF3N2O4/c1-4-7(18)8(19)5(3-20-4)21-10-9(12)16-2-6(17-10)11(13,14)15/h2,4-5,7-8,18-19H,3H2,1H3
InChIKeyVRSUTMZRAHGYPV-UHFFFAOYSA-N
XLogP-0.82
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.03
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556571
2-(Hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyrazine
CID 171556621
(2R,3R,4S,5S)-2-propyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171556703
(2R,3S,4S,5S)-5-[6-(fluoromethyl)pyrazin-2-yl]oxy-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171557128
(2R,3S,4S,5S)-2-(hydroxymethyl)-1-methyl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171557324
(2R,3R,4S,5S)-2-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557582
(2R,3R,4S,5S)-2-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171557655
[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 171557835
(3S,4S,5S)-1-propan-2-yl-5-[6-(trifluoromethyl)pyrazin-2-yl]oxypiperidine-3,4-diol
CID 171557903
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 171558456
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[6-(trifluoromethyl)pyrazin-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171558669
(2R,3S,4S,5S)-5-[6-(difluoromethyl)pyrazin-2-yl]oxy-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171558685

Frequently Asked Questions

What is the IUPAC name of CID 177015237?
The IUPAC name of CID 177015237 (CID 177015237) is not available.
What is the SMILES notation for CID 177015237?
The canonical SMILES for CID 177015237 is [B]c1ncc(C(F)(F)F)nc1OC1COC(C)C(O)C1O.
What is the InChIKey of CID 177015237?
The InChIKey is VRSUTMZRAHGYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BF3N2O4/c1-4-7(18)8(19)5(3-20-4)21-10-9(12)16-2-6(17-10)11(13,14)15/h2,4-5,7-8,18-19H,3H2,1H3.
What are the key properties of CID 177015237?
CID 177015237 has a molecular weight of 304.03 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177015237 is sourced from PubChem (CID 177015237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).