2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane

C73H95BF6N6O9S — CID 161451980

IUPAC2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane
SMILESC.C.C.C.CCC(CF)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(CF)Oc1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc2c1.CN(C)c1ccc(-c2ccc3ccc(OC(CO)CF)cc3n2)cc1.CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H23FN2O.C20H21FN2O2.C14H22BNO2.C14H13F4NO4S.4CH4/c1-4-18(14-22)25-19-11-7-16-8-12-20(23-21(16)13-19)15-5-9-17(10-6-15)24(2)3;1-23(2)16-7-3-14(4-8-16)19-10-6-15-5-9-17(11-20(15)22-19)25-18(12-21)13-24;1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6;1-2-10(8-15)22-11-5-3-9-4-6-13(19-12(9)7-11)23-24(20,21)14(16,17)18;;;;/h5-13,18H,4,14H2,1-3H3;3-11,18,24H,12-13H2,1-2H3;7-10H,1-6H3;3-7,10H,2,8H2,1H3;4*1H4
InChIKeyWAQKWJFWNPDYNN-UHFFFAOYSA-N
MW1357.46 g/mol
LogP16.96
Rot. Bonds20

About 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane

2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane (PubChem CID 161451980) has the molecular formula C73H95BF6N6O9S and a molecular weight of 1357.46 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane
PubChem CID161451980
Molecular FormulaC73H95BF6N6O9S
Molecular Weight1357.46 g/mol
Exact Mass1356.69
IUPAC Name2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane
SMILESC.C.C.C.CCC(CF)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(CF)Oc1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc2c1.CN(C)c1ccc(-c2ccc3ccc(OC(CO)CF)cc3n2)cc1.CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H23FN2O.C20H21FN2O2.C14H22BNO2.C14H13F4NO4S.4CH4/c1-4-18(14-22)25-19-11-7-16-8-12-20(23-21(16)13-19)15-5-9-17(10-6-15)24(2)3;1-23(2)16-7-3-14(4-8-16)19-10-6-15-5-9-17(11-20(15)22-19)25-18(12-21)13-24;1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6;1-2-10(8-15)22-11-5-3-9-4-6-13(19-12(9)7-11)23-24(20,21)14(16,17)18;;;;/h5-13,18H,4,14H2,1-3H3;3-11,18,24H,12-13H2,1-2H3;7-10H,1-6H3;3-7,10H,2,8H2,1H3;4*1H4
InChIKeyWAQKWJFWNPDYNN-UHFFFAOYSA-N
XLogP16.96
TPSA158.14 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.46
LogP ≤ 516.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane (CID 161451980) is 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane is C.C.C.C.CCC(CF)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(CF)Oc1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc2c1.CN(C)c1ccc(-c2ccc3ccc(OC(CO)CF)cc3n2)cc1.CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane?
The InChIKey is WAQKWJFWNPDYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O.C20H21FN2O2.C14H22BNO2.C14H13F4NO4S.4CH4/c1-4-18(14-22)25-19-11-7-16-8-12-20(23-21(16)13-19)15-5-9-17(10-6-15)24(2)3;1-23(2)16-7-3-14(4-8-16)19-10-6-15-5-9-17(11-20(15)22-19)25-18(12-21)13-24;1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6;1-2-10(8-15)22-11-5-3-9-4-6-13(19-12(9)7-11)23-24(20,21)14(16,17)18;;;;/h5-13,18H,4,14H2,1-3H3;3-11,18,24H,12-13H2,1-2H3;7-10H,1-6H3;3-7,10H,2,8H2,1H3;4*1H4.
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane?
2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane has a molecular weight of 1357.46 g/mol, XLogP of 16.96, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxy-3-fluoropropan-1-ol;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-N,N-dimethylaniline;[7-(1-fluorobutan-2-yloxy)quinolin-2-yl] trifluoromethanesulfonate;methane is sourced from PubChem (CID 161451980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).