[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid

C15H21BFNO2 — CID 79706933

IUPAC[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(CN(CC2CC2)CC2CC2)c1
InChIInChI=1S/C15H21BFNO2/c17-15-6-13(5-14(7-15)16(19)20)10-18(8-11-1-2-11)9-12-3-4-12/h5-7,11-12,19-20H,1-4,8-10H2
InChIKeyORQOWTXNNULTPB-UHFFFAOYSA-N
MW277.15 g/mol
LogP1.13
Rot. Bonds7

About [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid

[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid (PubChem CID 79706933) has the molecular formula C15H21BFNO2 and a molecular weight of 277.15 g/mol. Its IUPAC name is [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid
PubChem CID79706933
Molecular FormulaC15H21BFNO2
Molecular Weight277.15 g/mol
Exact Mass277.16
IUPAC Name[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(CN(CC2CC2)CC2CC2)c1
InChIInChI=1S/C15H21BFNO2/c17-15-6-13(5-14(7-15)16(19)20)10-18(8-11-1-2-11)9-12-3-4-12/h5-7,11-12,19-20H,1-4,8-10H2
InChIKeyORQOWTXNNULTPB-UHFFFAOYSA-N
XLogP1.13
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 51.13
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

[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid
CID 79710285
[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid
CID 79710646
[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid
CID 79710210
[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
CID 79699986
[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79710876
2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 115351288
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106616244
[3-(cyclopropylmethoxy)-5-fluorophenyl]boronic acid
CID 81332154
[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid
CID 79710580
[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79709750
[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid
CID 79710128
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506

Frequently Asked Questions

What is the IUPAC name of [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid (CID 79706933) is [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid is OB(O)c1cc(F)cc(CN(CC2CC2)CC2CC2)c1.
What is the InChIKey of [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid?
The InChIKey is ORQOWTXNNULTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO2/c17-15-6-13(5-14(7-15)16(19)20)10-18(8-11-1-2-11)9-12-3-4-12/h5-7,11-12,19-20H,1-4,8-10H2.
What are the key properties of [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid?
[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid has a molecular weight of 277.15 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79706933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).