3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C16H22BBrFNO2 — CID 170815395

IUPAC3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cc(Br)ccc1F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H22BBrFNO2/c1-15(2)16(3,4)22-17(21-15)12(10-20-5)8-11-9-13(18)6-7-14(11)19/h6-9,20H,10H2,1-5H3
InChIKeyOIJOAHVQKZKJBN-UHFFFAOYSA-N
MW370.07 g/mol
LogP3.82
Rot. Bonds4

About 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170815395) has the molecular formula C16H22BBrFNO2 and a molecular weight of 370.07 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170815395
Molecular FormulaC16H22BBrFNO2
Molecular Weight370.07 g/mol
Exact Mass369.09
IUPAC Name3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cc(Br)ccc1F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H22BBrFNO2/c1-15(2)16(3,4)22-17(21-15)12(10-20-5)8-11-9-13(18)6-7-14(11)19/h6-9,20H,10H2,1-5H3
InChIKeyOIJOAHVQKZKJBN-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.07
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-5-methylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814012
4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814488
3-(4-bromo-2-methoxyphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815440
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
5-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814077
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
3-(2,6-dibromo-4-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815436
3-(2-chloro-5-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814037
9H-fluoren-9-ylmethyl N-[3-(5-bromo-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812137
3-(7-fluoroquinolin-6-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815127
3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815378

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170815395) is 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1cc(Br)ccc1F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is OIJOAHVQKZKJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BBrFNO2/c1-15(2)16(3,4)22-17(21-15)12(10-20-5)8-11-9-13(18)6-7-14(11)19/h6-9,20H,10H2,1-5H3.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 370.07 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170815395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).