3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline

C23H23BF3NO2 — CID 68936837

IUPAC3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C23H23BF3NO2/c1-14-13-28-20-17(10-7-11-18(20)23(25,26)27)19(14)15-8-6-9-16(12-15)24-29-21(2,3)22(4,5)30-24/h6-13H,1-5H3
InChIKeyMJVHNFTVWTZGMH-UHFFFAOYSA-N
MW413.25 g/mol
LogP5.53
Rot. Bonds2

About 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline

3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 68936837) has the molecular formula C23H23BF3NO2 and a molecular weight of 413.25 g/mol. Its IUPAC name is 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID68936837
Molecular FormulaC23H23BF3NO2
Molecular Weight413.25 g/mol
Exact Mass413.18
IUPAC Name3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C23H23BF3NO2/c1-14-13-28-20-17(10-7-11-18(20)23(25,26)27)19(14)15-8-6-9-16(12-15)24-29-21(2,3)22(4,5)30-24/h6-13H,1-5H3
InChIKeyMJVHNFTVWTZGMH-UHFFFAOYSA-N
XLogP5.53
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.25
LogP ≤ 55.53
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

N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline
CID 66913981
13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140865888
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 68876653
4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
CID 164819294
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 141203970
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline
CID 68879022
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline (CID 68936837) is 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is MJVHNFTVWTZGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BF3NO2/c1-14-13-28-20-17(10-7-11-18(20)23(25,26)27)19(14)15-8-6-9-16(12-15)24-29-21(2,3)22(4,5)30-24/h6-13H,1-5H3.
What are the key properties of 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 413.25 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68936837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).