(2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane

C9H13BClFO3 — CID 177217890

IUPAC(2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane
SMILESCC.COc1cc(B(O)O)c(Cl)cc1F
InChIInChI=1S/C7H7BClFO3.C2H6/c1-13-7-2-4(8(11)12)5(9)3-6(7)10;1-2/h2-3,11-12H,1H3;1-2H3
InChIKeyKYUQDZFJXPISGY-UHFFFAOYSA-N
MW234.46 g/mol
LogP1.19
Rot. Bonds2

About (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane

(2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane (PubChem CID 177217890) has the molecular formula C9H13BClFO3 and a molecular weight of 234.46 g/mol. Its IUPAC name is (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane.

Molecular Properties

Compound Name(2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane
PubChem CID177217890
Molecular FormulaC9H13BClFO3
Molecular Weight234.46 g/mol
Exact Mass234.06
IUPAC Name(2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane
SMILESCC.COc1cc(B(O)O)c(Cl)cc1F
InChIInChI=1S/C7H7BClFO3.C2H6/c1-13-7-2-4(8(11)12)5(9)3-6(7)10;1-2/h2-3,11-12H,1H3;1-2H3
InChIKeyKYUQDZFJXPISGY-UHFFFAOYSA-N
XLogP1.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2,4-dimethoxyphenyl)boronic acid
CID 164893901
1-chloro-2,4-difluoro-5-methoxybenzene
CID 124706419
4-chloro-2-fluoro-5-methoxyphenol
CID 91801475
[2-fluoro-4-(hydroxymethyl)-5-methoxyphenyl]boronic acid
CID 166595196
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
[2,4-dichloro-5-(2-methoxyethoxy)phenyl]boronic acid
CID 53216451
[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]boronic acid
CID 123470672
(2,3-difluoro-5-methoxy-4-methylsulfanylphenyl)boronic acid
CID 164890866
1-chloro-5-fluoro-4-iodo-2-methoxybenzene
CID 22625607
5-chloro-2-fluoro-4-methoxyphenol
CID 84655771
[2,4-difluoro-5-(methoxymethoxy)phenyl]boronic acid
CID 164891744

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane?
The IUPAC name of (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane (CID 177217890) is (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane.
What is the SMILES notation for (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane?
The canonical SMILES for (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane is CC.COc1cc(B(O)O)c(Cl)cc1F.
What is the InChIKey of (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane?
The InChIKey is KYUQDZFJXPISGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClFO3.C2H6/c1-13-7-2-4(8(11)12)5(9)3-6(7)10;1-2/h2-3,11-12H,1H3;1-2H3.
What are the key properties of (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane?
(2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane has a molecular weight of 234.46 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluoro-5-methoxyphenyl)boronic acid;ethane is sourced from PubChem (CID 177217890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).