[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol

C16H23BFNO3 — CID 170806245

IUPAC[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol
SMILESCC1(C)OB(C(=Cc2cc(F)cc(CO)c2)CN)OC1(C)C
InChIInChI=1S/C16H23BFNO3/c1-15(2)16(3,4)22-17(21-15)13(9-19)6-11-5-12(10-20)8-14(18)7-11/h5-8,20H,9-10,19H2,1-4H3
InChIKeyWKSSWNJDZSUQFE-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.29
Rot. Bonds4

About [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol

[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol (PubChem CID 170806245) has the molecular formula C16H23BFNO3 and a molecular weight of 307.17 g/mol. Its IUPAC name is [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol.

Molecular Properties

Compound Name[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol
PubChem CID170806245
Molecular FormulaC16H23BFNO3
Molecular Weight307.17 g/mol
Exact Mass307.18
IUPAC Name[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol
SMILESCC1(C)OB(C(=Cc2cc(F)cc(CO)c2)CN)OC1(C)C
InChIInChI=1S/C16H23BFNO3/c1-15(2)16(3,4)22-17(21-15)13(9-19)6-11-5-12(10-20)8-14(18)7-11/h5-8,20H,9-10,19H2,1-4H3
InChIKeyWKSSWNJDZSUQFE-UHFFFAOYSA-N
XLogP2.29
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorobenzoic acid
CID 170806590
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170805945
[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluorophenyl]methanol
CID 170806243
[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenyl]methanol
CID 170806212
2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
CID 170806270
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridin-3-amine
CID 170805972
3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805858
[5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]methanol
CID 170806100
3-(3-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804004
3-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-ol
CID 170806650
3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806784

Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol?
The IUPAC name of [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol (CID 170806245) is [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol.
What is the SMILES notation for [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol?
The canonical SMILES for [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol is CC1(C)OB(C(=Cc2cc(F)cc(CO)c2)CN)OC1(C)C.
What is the InChIKey of [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol?
The InChIKey is WKSSWNJDZSUQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BFNO3/c1-15(2)16(3,4)22-17(21-15)13(9-19)6-11-5-12(10-20)8-14(18)7-11/h5-8,20H,9-10,19H2,1-4H3.
What are the key properties of [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol?
[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol has a molecular weight of 307.17 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-fluorophenyl]methanol is sourced from PubChem (CID 170806245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).