CID 159805052

C18H26BF7N — CID 159805052

IUPAC—
SMILESCC1C2CC(C1C)C(C(F)(F)F)C2.FC(F)(F)C1CC2C=CC1C2.[3H]F.[B]=N
InChIInChI=1S/C10H15F3.C8H9F3.BHN.FH/c1-5-6(2)8-3-7(5)4-9(8)10(11,12)13;9-8(10,11)7-4-5-1-2-6(7)3-5;1-2;/h5-9H,3-4H2,1-2H3;1-2,5-7H,3-4H2;2H;1H/i/hT
InChIKeyUGCRSQCYELBSLD-MNYXATJNSA-N
MW402.22 g/mol
LogP6.31
Rot. Bonds

About CID 159805052

CID 159805052 (PubChem CID 159805052) has the molecular formula C18H26BF7N and a molecular weight of 402.22 g/mol.

Molecular Properties

Compound NameCID 159805052
PubChem CID159805052
Molecular FormulaC18H26BF7N
Molecular Weight402.22 g/mol
Exact Mass402.21
IUPAC Name—
SMILESCC1C2CC(C1C)C(C(F)(F)F)C2.FC(F)(F)C1CC2C=CC1C2.[3H]F.[B]=N
InChIInChI=1S/C10H15F3.C8H9F3.BHN.FH/c1-5-6(2)8-3-7(5)4-9(8)10(11,12)13;9-8(10,11)7-4-5-1-2-6(7)3-5;1-2;/h5-9H,3-4H2,1-2H3;1-2,5-7H,3-4H2;2H;1H/i/hT
InChIKeyUGCRSQCYELBSLD-MNYXATJNSA-N
XLogP6.31
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.22
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159805052?
The IUPAC name of CID 159805052 (CID 159805052) is not available.
What is the SMILES notation for CID 159805052?
The canonical SMILES for CID 159805052 is CC1C2CC(C1C)C(C(F)(F)F)C2.FC(F)(F)C1CC2C=CC1C2.[3H]F.[B]=N.
What is the InChIKey of CID 159805052?
The InChIKey is UGCRSQCYELBSLD-MNYXATJNSA-N. The full InChI is InChI=1S/C10H15F3.C8H9F3.BHN.FH/c1-5-6(2)8-3-7(5)4-9(8)10(11,12)13;9-8(10,11)7-4-5-1-2-6(7)3-5;1-2;/h5-9H,3-4H2,1-2H3;1-2,5-7H,3-4H2;2H;1H/i/hT.
What are the key properties of CID 159805052?
CID 159805052 has a molecular weight of 402.22 g/mol, XLogP of 6.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159805052 is sourced from PubChem (CID 159805052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).