[4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C16H27BFNO3 — CID 75492942

IUPAC[4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCCNCc1cc(F)ccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H27BFNO3/c1-6-9-19-11-12-10-13(18)7-8-14(12)17(21)22-16(4,5)15(2,3)20/h7-8,10,19-21H,6,9,11H2,1-5H3
InChIKeyBGWAFHUXDNXNTI-UHFFFAOYSA-N
MW311.21 g/mol
LogP1.58
Rot. Bonds8

About [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 75492942) has the molecular formula C16H27BFNO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID75492942
Molecular FormulaC16H27BFNO3
Molecular Weight311.21 g/mol
Exact Mass311.21
IUPAC Name[4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCCNCc1cc(F)ccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H27BFNO3/c1-6-9-19-11-12-10-13(18)7-8-14(12)17(21)22-16(4,5)15(2,3)20/h7-8,10,19-21H,6,9,11H2,1-5H3
InChIKeyBGWAFHUXDNXNTI-UHFFFAOYSA-N
XLogP1.58
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid
CID 56845004
4-[4-fluoro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 107695918
5-fluoro-2-(propylaminomethyl)benzenesulfonamide
CID 102920511
N-[[2-(2-ethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314361
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 107695779
(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
1-(5-fluoro-2-methylphenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 105375922
N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695788
N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695992
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 63552404
3-[4-fluoro-2-(propylaminomethyl)phenoxy]propanamide
CID 107695803

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 75492942) is [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCCNCc1cc(F)ccc1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is BGWAFHUXDNXNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BFNO3/c1-6-9-19-11-12-10-13(18)7-8-14(12)17(21)22-16(4,5)15(2,3)20/h7-8,10,19-21H,6,9,11H2,1-5H3.
What are the key properties of [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 311.21 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 75492942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).