(1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine

C16H17BFNO3 — CID 131953945

IUPAC(1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
SMILESCc1c(Oc2ccc([C@H](C)N)cc2F)ccc2c1B(O)OC2
InChIInChI=1S/C16H17BFNO3/c1-9-14(5-4-12-8-21-17(20)16(9)12)22-15-6-3-11(10(2)19)7-13(15)18/h3-7,10,20H,8,19H2,1-2H3/t10-/m0/s1
InChIKeyLKHWQSZVOZRQIZ-JTQLQIEISA-N
MW301.13 g/mol
LogP2.16
Rot. Bonds3

About (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine

(1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine (PubChem CID 131953945) has the molecular formula C16H17BFNO3 and a molecular weight of 301.13 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
PubChem CID131953945
Molecular FormulaC16H17BFNO3
Molecular Weight301.13 g/mol
Exact Mass301.13
IUPAC Name(1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
SMILESCc1c(Oc2ccc([C@H](C)N)cc2F)ccc2c1B(O)OC2
InChIInChI=1S/C16H17BFNO3/c1-9-14(5-4-12-8-21-17(20)16(9)12)22-15-6-3-11(10(2)19)7-13(15)18/h3-7,10,20H,8,19H2,1-2H3/t10-/m0/s1
InChIKeyLKHWQSZVOZRQIZ-JTQLQIEISA-N
XLogP2.16
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine with MolForge

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Related Compounds

6-(4-(aminomethyl)phenoxy)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54587117
US9493490, Example 4
CID 90646684
2-(2,4-Dimethylphenoxy)-1-phenylethanamine;hydrochloride
CID 162315023
6-[4-(Aminomethyl)-2-Fluorophenoxy]-2,1-Benzoxaborol-1(3h)-Ol
CID 58333270
[3-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride
CID 71568572
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine;hydrochloride
CID 71720105
US9493490, Example 5
CID 87056186
US9493490, Example 3
CID 90646682
US9493490, Example 12
CID 90646686
US9493490, Example 10
CID 131953946
Benzylamine, 4-(cyclohexyloxy)-alpha,3-dimethyl-
CID 58255
2-(2,6-Dimethylphenoxy)-1-(4-methoxyphenyl)ethanamine;hydrochloride
CID 164628143

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine (CID 131953945) is (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine is Cc1c(Oc2ccc([C@H](C)N)cc2F)ccc2c1B(O)OC2.
What is the InChIKey of (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The InChIKey is LKHWQSZVOZRQIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BFNO3/c1-9-14(5-4-12-8-21-17(20)16(9)12)22-15-6-3-11(10(2)19)7-13(15)18/h3-7,10,20H,8,19H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
(1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine has a molecular weight of 301.13 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine is sourced from PubChem (CID 131953945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).