[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine

C17H21BFNO2S2 — CID 171113898

IUPAC[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine
SMILESCC1(C)OB(C(F)=C(c2ccsc2)c2ccc(CN)s2)OC1(C)C
InChIInChI=1S/C17H21BFNO2S2/c1-16(2)17(3,4)22-18(21-16)15(19)14(11-7-8-23-10-11)13-6-5-12(9-20)24-13/h5-8,10H,9,20H2,1-4H3
InChIKeyBDJROSUESQWBQL-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.63
Rot. Bonds4

About [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine

[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine (PubChem CID 171113898) has the molecular formula C17H21BFNO2S2 and a molecular weight of 365.30 g/mol. Its IUPAC name is [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine
PubChem CID171113898
Molecular FormulaC17H21BFNO2S2
Molecular Weight365.30 g/mol
Exact Mass365.11
IUPAC Name[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine
SMILESCC1(C)OB(C(F)=C(c2ccsc2)c2ccc(CN)s2)OC1(C)C
InChIInChI=1S/C17H21BFNO2S2/c1-16(2)17(3,4)22-18(21-16)15(19)14(11-7-8-23-10-11)13-6-5-12(9-20)24-13/h5-8,10H,9,20H2,1-4H3
InChIKeyBDJROSUESQWBQL-UHFFFAOYSA-N
XLogP4.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-fluoro-4-methoxy-2-thiophen-3-ylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113275
ethyl 1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-3-ylprop-2-enyl]triazole-4-carboxylate
CID 171113948
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-3-ylprop-2-en-1-amine
CID 170805710
(5-ethylthiophen-2-yl)-thiophen-3-ylmethanone
CID 13356126
2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113249
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole
CID 171111754
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline
CID 171112272
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
CID 171111007
4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
CID 171114141
1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112305

Frequently Asked Questions

What is the IUPAC name of [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine?
The IUPAC name of [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine (CID 171113898) is [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine.
What is the SMILES notation for [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine?
The canonical SMILES for [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine is CC1(C)OB(C(F)=C(c2ccsc2)c2ccc(CN)s2)OC1(C)C.
What is the InChIKey of [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine?
The InChIKey is BDJROSUESQWBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFNO2S2/c1-16(2)17(3,4)22-18(21-16)15(19)14(11-7-8-23-10-11)13-6-5-12(9-20)24-13/h5-8,10H,9,20H2,1-4H3.
What are the key properties of [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine?
[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine has a molecular weight of 365.30 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]thiophen-2-yl]methanamine is sourced from PubChem (CID 171113898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).