5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole

C15H19BF3NO2 — CID 175163726

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole
SMILESCC1(C)OB(c2cc3c(c(C(F)(F)F)c2)NCC3)OC1(C)C
InChIInChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)10-7-9-5-6-20-12(9)11(8-10)15(17,18)19/h7-8,20H,5-6H2,1-4H3
InChIKeyQBZZMQDFGFOJJK-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.97
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole (PubChem CID 175163726) has the molecular formula C15H19BF3NO2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole
PubChem CID175163726
Molecular FormulaC15H19BF3NO2
Molecular Weight313.13 g/mol
Exact Mass313.15
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole
SMILESCC1(C)OB(c2cc3c(c(C(F)(F)F)c2)NCC3)OC1(C)C
InChIInChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)10-7-9-5-6-20-12(9)11(8-10)15(17,18)19/h7-8,20H,5-6H2,1-4H3
InChIKeyQBZZMQDFGFOJJK-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.97
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

2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
2-[3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890991
5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
CID 155294315
2-[4-cyclopropyl-5-fluoro-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644416
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645227
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
CID 67294073
2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
CID 172643989
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 164876128
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole (CID 175163726) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole is CC1(C)OB(c2cc3c(c(C(F)(F)F)c2)NCC3)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole?
The InChIKey is QBZZMQDFGFOJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF3NO2/c1-13(2)14(3,4)22-16(21-13)10-7-9-5-6-20-12(9)11(8-10)15(17,18)19/h7-8,20H,5-6H2,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole has a molecular weight of 313.13 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole is sourced from PubChem (CID 175163726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).