2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane

C35H34BF7O6 — CID 162265756

IUPAC2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(OC(F)(F)F)cc2)OC1(C)C.Cc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F4O3.C14H18BF3O3/c1-12-15(10-20(26)27)9-14-4-5-16(22)11-19(14)18(12)8-13-2-6-17(7-3-13)28-21(23,24)25;1-12(2)13(3,4)21-15(20-12)9-10-5-7-11(8-6-10)19-14(16,17)18/h2-7,9,11H,8,10H2,1H3,(H,26,27);5-8H,9H2,1-4H3
InChIKeyZZWMUEUITCEESS-UHFFFAOYSA-N
MW694.45 g/mol
LogP9.16
Rot. Bonds8

About 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane

2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane (PubChem CID 162265756) has the molecular formula C35H34BF7O6 and a molecular weight of 694.45 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
PubChem CID162265756
Molecular FormulaC35H34BF7O6
Molecular Weight694.45 g/mol
Exact Mass694.23
IUPAC Name2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(OC(F)(F)F)cc2)OC1(C)C.Cc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F4O3.C14H18BF3O3/c1-12-15(10-20(26)27)9-14-4-5-16(22)11-19(14)18(12)8-13-2-6-17(7-3-13)28-21(23,24)25;1-12(2)13(3,4)21-15(20-12)9-10-5-7-11(8-6-10)19-14(16,17)18/h2-7,9,11H,8,10H2,1H3,(H,26,27);5-8H,9H2,1-4H3
InChIKeyZZWMUEUITCEESS-UHFFFAOYSA-N
XLogP9.16
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.45
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane (CID 162265756) is 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane is CC1(C)OB(Cc2ccc(OC(F)(F)F)cc2)OC1(C)C.Cc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane?
The InChIKey is ZZWMUEUITCEESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4O3.C14H18BF3O3/c1-12-15(10-20(26)27)9-14-4-5-16(22)11-19(14)18(12)8-13-2-6-17(7-3-13)28-21(23,24)25;1-12(2)13(3,4)21-15(20-12)9-10-5-7-11(8-6-10)19-14(16,17)18/h2-7,9,11H,8,10H2,1H3,(H,26,27);5-8H,9H2,1-4H3.
What are the key properties of 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane?
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane has a molecular weight of 694.45 g/mol, XLogP of 9.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162265756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).