2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane

C14H19BF2O2 — CID 54202924

IUPAC2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
SMILESCCCCCC1COB(c2ccc(F)c(F)c2)OC1
InChIInChI=1S/C14H19BF2O2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16)14(17)8-12/h6-8,11H,2-5,9-10H2,1H3
InChIKeyPQNBFUQRMRNACV-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.90
Rot. Bonds5

About 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane

2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane (PubChem CID 54202924) has the molecular formula C14H19BF2O2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
PubChem CID54202924
Molecular FormulaC14H19BF2O2
Molecular Weight268.11 g/mol
Exact Mass268.14
IUPAC Name2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
SMILESCCCCCC1COB(c2ccc(F)c(F)c2)OC1
InChIInChI=1S/C14H19BF2O2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16)14(17)8-12/h6-8,11H,2-5,9-10H2,1H3
InChIKeyPQNBFUQRMRNACV-UHFFFAOYSA-N
XLogP2.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.90
H-Bond Donors ≤ 50
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

2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
CID 139617290
4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437609
2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14903224
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
CID 139617364
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-pentyl-1,3,2-dioxaborinane
CID 102071946
(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 54266000
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
CID 67579530
CID 67579530
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane (CID 54202924) is 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane is CCCCCC1COB(c2ccc(F)c(F)c2)OC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane?
The InChIKey is PQNBFUQRMRNACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2O2/c1-2-3-4-5-11-9-18-15(19-10-11)12-6-7-13(16)14(17)8-12/h6-8,11H,2-5,9-10H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane?
2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane has a molecular weight of 268.11 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane is sourced from PubChem (CID 54202924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).