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

C16H21BF3NO3 — CID 170806850

IUPAC2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol
SMILESCC1(C)OB(C(=Cc2ccc(C(F)(F)F)cc2O)CN)OC1(C)C
InChIInChI=1S/C16H21BF3NO3/c1-14(2)15(3,4)24-17(23-14)12(9-21)7-10-5-6-11(8-13(10)22)16(18,19)20/h5-8,22H,9,21H2,1-4H3
InChIKeyYFMBDQBRHHWGQN-UHFFFAOYSA-N
MW343.15 g/mol
LogP3.38
Rot. Bonds3

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

2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol (PubChem CID 170806850) has the molecular formula C16H21BF3NO3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol
PubChem CID170806850
Molecular FormulaC16H21BF3NO3
Molecular Weight343.15 g/mol
Exact Mass343.16
IUPAC Name2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol
SMILESCC1(C)OB(C(=Cc2ccc(C(F)(F)F)cc2O)CN)OC1(C)C
InChIInChI=1S/C16H21BF3NO3/c1-14(2)15(3,4)24-17(23-14)12(9-21)7-10-5-6-11(8-13(10)22)16(18,19)20/h5-8,22H,9,21H2,1-4H3
InChIKeyYFMBDQBRHHWGQN-UHFFFAOYSA-N
XLogP3.38
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 53.38
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-[2-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814934
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluoroaniline
CID 170806022
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
CID 170805923
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
CID 170806700
2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)benzaldehyde
CID 170815219
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorobenzaldehyde
CID 170806211
tert-butyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810107
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)benzonitrile
CID 170807113
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-fluorobenzenesulfonamide
CID 170806923
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
[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-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methylbenzaldehyde
CID 170806252

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol (CID 170806850) is 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol is CC1(C)OB(C(=Cc2ccc(C(F)(F)F)cc2O)CN)OC1(C)C.
What is the InChIKey of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol?
The InChIKey is YFMBDQBRHHWGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF3NO3/c1-14(2)15(3,4)24-17(23-14)12(9-21)7-10-5-6-11(8-13(10)22)16(18,19)20/h5-8,22H,9,21H2,1-4H3.
What are the key properties of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol?
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol has a molecular weight of 343.15 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170806850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).