2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H20BFO2S — CID 174052900

IUPAC2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cc3sccc3F)cc2)OC1(C)C
InChIInChI=1S/C17H20BFO2S/c1-16(2)17(3,4)21-18(20-16)13-7-5-12(6-8-13)11-15-14(19)9-10-22-15/h5-10H,11H2,1-4H3
InChIKeyBLVFDMLAELHKSQ-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.78
Rot. Bonds3

About 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174052900) has the molecular formula C17H20BFO2S and a molecular weight of 318.22 g/mol. Its IUPAC name is 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174052900
Molecular FormulaC17H20BFO2S
Molecular Weight318.22 g/mol
Exact Mass318.13
IUPAC Name2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cc3sccc3F)cc2)OC1(C)C
InChIInChI=1S/C17H20BFO2S/c1-16(2)17(3,4)21-18(20-16)13-7-5-12(6-8-13)11-15-14(19)9-10-22-15/h5-10H,11H2,1-4H3
InChIKeyBLVFDMLAELHKSQ-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
CID 178071001
CID 178071001
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249425
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154814773
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride
CID 71306598
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane
CID 68862557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174052900) is 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Cc3sccc3F)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BLVFDMLAELHKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BFO2S/c1-16(2)17(3,4)21-18(20-16)13-7-5-12(6-8-13)11-15-14(19)9-10-22-15/h5-10H,11H2,1-4H3.
What are the key properties of 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 318.22 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorothiophen-2-yl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174052900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).