(4-chloro-2-fluorophenyl)-methylborinic acid;ethane

C9H13BClFO — CID 177151363

IUPAC(4-chloro-2-fluorophenyl)-methylborinic acid;ethane
SMILESCB(O)c1ccc(Cl)cc1F.CC
InChIInChI=1S/C7H7BClFO.C2H6/c1-8(11)6-3-2-5(9)4-7(6)10;1-2/h2-4,11H,1H3;1-2H3
InChIKeyPXSNOCSAEXXNBN-UHFFFAOYSA-N
MW202.46 g/mol
LogP2.33
Rot. Bonds1

About (4-chloro-2-fluorophenyl)-methylborinic acid;ethane

(4-chloro-2-fluorophenyl)-methylborinic acid;ethane (PubChem CID 177151363) has the molecular formula C9H13BClFO and a molecular weight of 202.46 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-methylborinic acid;ethane.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-methylborinic acid;ethane
PubChem CID177151363
Molecular FormulaC9H13BClFO
Molecular Weight202.46 g/mol
Exact Mass202.07
IUPAC Name(4-chloro-2-fluorophenyl)-methylborinic acid;ethane
SMILESCB(O)c1ccc(Cl)cc1F.CC
InChIInChI=1S/C7H7BClFO.C2H6/c1-8(11)6-3-2-5(9)4-7(6)10;1-2/h2-4,11H,1H3;1-2H3
InChIKeyPXSNOCSAEXXNBN-UHFFFAOYSA-N
XLogP2.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 (4-chloro-2-fluorophenyl)-methylborinic acid;ethane?
The IUPAC name of (4-chloro-2-fluorophenyl)-methylborinic acid;ethane (CID 177151363) is (4-chloro-2-fluorophenyl)-methylborinic acid;ethane.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-methylborinic acid;ethane?
The canonical SMILES for (4-chloro-2-fluorophenyl)-methylborinic acid;ethane is CB(O)c1ccc(Cl)cc1F.CC.
What is the InChIKey of (4-chloro-2-fluorophenyl)-methylborinic acid;ethane?
The InChIKey is PXSNOCSAEXXNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClFO.C2H6/c1-8(11)6-3-2-5(9)4-7(6)10;1-2/h2-4,11H,1H3;1-2H3.
What are the key properties of (4-chloro-2-fluorophenyl)-methylborinic acid;ethane?
(4-chloro-2-fluorophenyl)-methylborinic acid;ethane has a molecular weight of 202.46 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-methylborinic acid;ethane is sourced from PubChem (CID 177151363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).