N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid

C70H76F8N2O18SSi — CID 159638601

IUPACN,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid
SMILESC#C[Si](C)(C)C.C#Cc1ccc(C(=O)OCC)c(F)c1.CC(C)N(C)C.CCOC(=O)c1ccc(O)cc1F.CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.CCc1ccc(O)cc1.N#Cc1ccc(O)cc1F.O=C(O)Cc1ccc(O)cc1.O=C(O)c1ccc(O)cc1F
InChIInChI=1S/C11H9FO2.C10H8F4O5S.C9H9FO3.C8H8O3.C8H10O.C7H4FNO.C7H5FO3.C5H13N.C5H10Si/c1-3-8-5-6-9(10(12)7-8)11(13)14-4-2;1-2-18-9(15)7-4-3-6(5-8(7)11)19-20(16,17)10(12,13)14;1-2-13-9(12)7-4-3-6(11)5-8(7)10;9-7-3-1-6(2-4-7)5-8(10)11;1-2-7-3-5-8(9)6-4-7;8-7-3-6(10)2-1-5(7)4-9;8-6-3-4(9)1-2-5(6)7(10)11;1-5(2)6(3)4;1-5-6(2,3)4/h1,5-7H,4H2,2H3;3-5H,2H2,1H3;3-5,11H,2H2,1H3;1-4,9H,5H2,(H,10,11);3-6,9H,2H2,1H3;1-3,10H;1-3,9H,(H,10,11);5H,1-4H3;1H,2-4H3
InChIKeyMQBDPRBXCKUURN-UHFFFAOYSA-N
MW1445.51 g/mol
LogP13.98
Rot. Bonds13

About N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid

N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid (PubChem CID 159638601) has the molecular formula C70H76F8N2O18SSi and a molecular weight of 1445.51 g/mol. Its IUPAC name is N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound NameN,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid
PubChem CID159638601
Molecular FormulaC70H76F8N2O18SSi
Molecular Weight1445.51 g/mol
Exact Mass1444.45
IUPAC NameN,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid
SMILESC#C[Si](C)(C)C.C#Cc1ccc(C(=O)OCC)c(F)c1.CC(C)N(C)C.CCOC(=O)c1ccc(O)cc1F.CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.CCc1ccc(O)cc1.N#Cc1ccc(O)cc1F.O=C(O)Cc1ccc(O)cc1.O=C(O)c1ccc(O)cc1F
InChIInChI=1S/C11H9FO2.C10H8F4O5S.C9H9FO3.C8H8O3.C8H10O.C7H4FNO.C7H5FO3.C5H13N.C5H10Si/c1-3-8-5-6-9(10(12)7-8)11(13)14-4-2;1-2-18-9(15)7-4-3-6(5-8(7)11)19-20(16,17)10(12,13)14;1-2-13-9(12)7-4-3-6(11)5-8(7)10;9-7-3-1-6(2-4-7)5-8(10)11;1-2-7-3-5-8(9)6-4-7;8-7-3-6(10)2-1-5(7)4-9;8-6-3-4(9)1-2-5(6)7(10)11;1-5(2)6(3)4;1-5-6(2,3)4/h1,5-7H,4H2,2H3;3-5H,2H2,1H3;3-5,11H,2H2,1H3;1-4,9H,5H2,(H,10,11);3-6,9H,2H2,1H3;1-3,10H;1-3,9H,(H,10,11);5H,1-4H3;1H,2-4H3
InChIKeyMQBDPRBXCKUURN-UHFFFAOYSA-N
XLogP13.98
TPSA325.05 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.51
LogP ≤ 513.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid with MolForge

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Related Compounds

N,N-dimethylpropan-2-amine;4-ethylphenol;2-(4-hydroxyphenyl)acetic acid;toluene
CID 159640295
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
(1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 159538947
2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
CID 81276255
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate
CID 11587428

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid (CID 159638601) is N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid is C#C[Si](C)(C)C.C#Cc1ccc(C(=O)OCC)c(F)c1.CC(C)N(C)C.CCOC(=O)c1ccc(O)cc1F.CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.CCc1ccc(O)cc1.N#Cc1ccc(O)cc1F.O=C(O)Cc1ccc(O)cc1.O=C(O)c1ccc(O)cc1F.
What is the InChIKey of N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid?
The InChIKey is MQBDPRBXCKUURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO2.C10H8F4O5S.C9H9FO3.C8H8O3.C8H10O.C7H4FNO.C7H5FO3.C5H13N.C5H10Si/c1-3-8-5-6-9(10(12)7-8)11(13)14-4-2;1-2-18-9(15)7-4-3-6(5-8(7)11)19-20(16,17)10(12,13)14;1-2-13-9(12)7-4-3-6(11)5-8(7)10;9-7-3-1-6(2-4-7)5-8(10)11;1-2-7-3-5-8(9)6-4-7;8-7-3-6(10)2-1-5(7)4-9;8-6-3-4(9)1-2-5(6)7(10)11;1-5(2)6(3)4;1-5-6(2,3)4/h1,5-7H,4H2,2H3;3-5H,2H2,1H3;3-5,11H,2H2,1H3;1-4,9H,5H2,(H,10,11);3-6,9H,2H2,1H3;1-3,10H;1-3,9H,(H,10,11);5H,1-4H3;1H,2-4H3.
What are the key properties of N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid?
N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid has a molecular weight of 1445.51 g/mol, XLogP of 13.98, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpropan-2-amine;ethyl 4-ethynyl-2-fluorobenzoate;ethyl 2-fluoro-4-hydroxybenzoate;ethyl 2-fluoro-4-(trifluoromethylsulfonyloxy)benzoate;4-ethylphenol;ethynyl(trimethyl)silane;2-fluoro-4-hydroxybenzoic acid;2-fluoro-4-hydroxybenzonitrile;2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 159638601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).