(1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid

C17H22BFO2 — CID 174994822

IUPAC(1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCC1=CC=C(c2ccccc2)C(F)(B(O)O)C1
InChIInChI=1S/C17H22BFO2/c1-2-3-5-8-14-11-12-16(15-9-6-4-7-10-15)17(19,13-14)18(20)21/h4,6-7,9-12,20-21H,2-3,5,8,13H2,1H3
InChIKeyOIJRFJNBNCZIJM-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.70
Rot. Bonds6

About (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid

(1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 174994822) has the molecular formula C17H22BFO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID174994822
Molecular FormulaC17H22BFO2
Molecular Weight288.17 g/mol
Exact Mass288.17
IUPAC Name(1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCCCCCC1=CC=C(c2ccccc2)C(F)(B(O)O)C1
InChIInChI=1S/C17H22BFO2/c1-2-3-5-8-14-11-12-16(15-9-6-4-7-10-15)17(19,13-14)18(20)21/h4,6-7,9-12,20-21H,2-3,5,8,13H2,1H3
InChIKeyOIJRFJNBNCZIJM-UHFFFAOYSA-N
XLogP3.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;hexadecane
CID 173308514
1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
CID 67939710
1-pentadecyl-4-phenylbenzene
CID 57166115
[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
CID 154506321
(2-decylcyclobuten-1-yl)benzene
CID 10825946
1,1'-biphenyl;1-bromobutane
CID 174623341
1-butyl-4-phenylbenzene;ethane
CID 143743409
fluorobenzene;hexane
CID 158112243
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-butyl-3-phenylcyclobut-2-en-1-ol
CID 12059929
hexylbenzene;hydrogen peroxide
CID 90001206
(5-pentyl-2-phenylphenyl)boronic acid
CID 68778715

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid (CID 174994822) is (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid is CCCCCC1=CC=C(c2ccccc2)C(F)(B(O)O)C1.
What is the InChIKey of (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is OIJRFJNBNCZIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFO2/c1-2-3-5-8-14-11-12-16(15-9-6-4-7-10-15)17(19,13-14)18(20)21/h4,6-7,9-12,20-21H,2-3,5,8,13H2,1H3.
What are the key properties of (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
(1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 288.17 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 174994822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).