CID 162565379

C10H13BF6O4 — CID 162565379

IUPAC—
SMILES[B]C(C)C[C@@H](OC(C)=O)[C@@H](O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13BF6O4/c1-4(11)3-6(21-5(2)18)7(19)8(20,9(12,13)14)10(15,16)17/h4,6-7,19-20H,3H2,1-2H3/t4?,6-,7-/m1/s1
InChIKeyZBKXOHDHIIVCCN-AMUJUKTHSA-N
MW322.01 g/mol
LogP1.50
Rot. Bonds5

About CID 162565379

CID 162565379 (PubChem CID 162565379) has the molecular formula C10H13BF6O4 and a molecular weight of 322.01 g/mol.

Molecular Properties

Compound NameCID 162565379
PubChem CID162565379
Molecular FormulaC10H13BF6O4
Molecular Weight322.01 g/mol
Exact Mass322.08
IUPAC Name—
SMILES[B]C(C)C[C@@H](OC(C)=O)[C@@H](O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13BF6O4/c1-4(11)3-6(21-5(2)18)7(19)8(20,9(12,13)14)10(15,16)17/h4,6-7,19-20H,3H2,1-2H3/t4?,6-,7-/m1/s1
InChIKeyZBKXOHDHIIVCCN-AMUJUKTHSA-N
XLogP1.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.01
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(2R,4S)-4-hydroxypentan-2-yl] acetate
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[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate
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(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
1-methoxypropan-2-yl acetate;1,1,2-trifluoroethanol
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2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium
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1,1,1-trihydroxypropan-2-yl acetate
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5-hydroxyheptan-2-yl acetate
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(2-amino-1,3-dihydroxy-2-methylpropyl) acetate
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Frequently Asked Questions

What is the IUPAC name of CID 162565379?
The IUPAC name of CID 162565379 (CID 162565379) is not available.
What is the SMILES notation for CID 162565379?
The canonical SMILES for CID 162565379 is [B]C(C)C[C@@H](OC(C)=O)[C@@H](O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of CID 162565379?
The InChIKey is ZBKXOHDHIIVCCN-AMUJUKTHSA-N. The full InChI is InChI=1S/C10H13BF6O4/c1-4(11)3-6(21-5(2)18)7(19)8(20,9(12,13)14)10(15,16)17/h4,6-7,19-20H,3H2,1-2H3/t4?,6-,7-/m1/s1.
What are the key properties of CID 162565379?
CID 162565379 has a molecular weight of 322.01 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162565379 is sourced from PubChem (CID 162565379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).