CID 158539367

C9H13BF2O — CID 158539367

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CC)CC(F)(F)[C@H]1C2C
InChIInChI=1S/C9H13BF2O/c1-3-8-4-9(11,12)6(5(8)2)7(10)13-8/h5-7H,3-4H2,1-2H3/t5?,6-,7+,8-/m0/s1
InChIKeyHMDSBFHETRBDNS-VMEVTNHQSA-N
MW186.01 g/mol
LogP1.95
Rot. Bonds1

About CID 158539367

CID 158539367 (PubChem CID 158539367) has the molecular formula C9H13BF2O and a molecular weight of 186.01 g/mol.

Molecular Properties

Compound NameCID 158539367
PubChem CID158539367
Molecular FormulaC9H13BF2O
Molecular Weight186.01 g/mol
Exact Mass186.10
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CC)CC(F)(F)[C@H]1C2C
InChIInChI=1S/C9H13BF2O/c1-3-8-4-9(11,12)6(5(8)2)7(10)13-8/h5-7H,3-4H2,1-2H3/t5?,6-,7+,8-/m0/s1
InChIKeyHMDSBFHETRBDNS-VMEVTNHQSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.01
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158539367?
The IUPAC name of CID 158539367 (CID 158539367) is not available.
What is the SMILES notation for CID 158539367?
The canonical SMILES for CID 158539367 is [B][C@@H]1O[C@@]2(CC)CC(F)(F)[C@H]1C2C.
What is the InChIKey of CID 158539367?
The InChIKey is HMDSBFHETRBDNS-VMEVTNHQSA-N. The full InChI is InChI=1S/C9H13BF2O/c1-3-8-4-9(11,12)6(5(8)2)7(10)13-8/h5-7H,3-4H2,1-2H3/t5?,6-,7+,8-/m0/s1.
What are the key properties of CID 158539367?
CID 158539367 has a molecular weight of 186.01 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158539367 is sourced from PubChem (CID 158539367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).