About 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile
1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile (PubChem CID 158388412) has the molecular formula C40H44F3N3O4
and a molecular weight of 687.80 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile |
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| PubChem CID | 158388412 |
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| Molecular Formula | C40H44F3N3O4 |
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| Molecular Weight | 687.80 g/mol |
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| Exact Mass | 687.33 |
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| IUPAC Name | 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile |
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| SMILES | N#Cc1ccc(C(=O)CC2CCCCCC2)cc1F.N#Cc1ccc(C(=O)O)cc1F.NCc1ccc(C(=O)CC2CCCCCC2)cc1F |
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| InChI | InChI=1S/C16H22FNO.C16H18FNO.C8H4FNO2/c2*17-15-10-13(7-8-14(15)11-18)16(19)9-12-5-3-1-2-4-6-12;9-7-3-5(8(11)12)1-2-6(7)4-10/h7-8,10,12H,1-6,9,11,18H2;7-8,10,12H,1-6,9H2;1-3H,(H,11,12) |
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| InChIKey | GWQKGXHPYBKNCR-UHFFFAOYSA-N |
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| XLogP | 9.46 |
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| TPSA | 145.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 687.80 |
| LogP ≤ 5 | 9.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile?
The IUPAC name of 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile (CID 158388412) is 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile.
What is the SMILES notation for 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile?
The canonical SMILES for 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile is N#Cc1ccc(C(=O)CC2CCCCCC2)cc1F.N#Cc1ccc(C(=O)O)cc1F.NCc1ccc(C(=O)CC2CCCCCC2)cc1F.
What is the InChIKey of 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile?
The InChIKey is GWQKGXHPYBKNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO.C16H18FNO.C8H4FNO2/c2*17-15-10-13(7-8-14(15)11-18)16(19)9-12-5-3-1-2-4-6-12;9-7-3-5(8(11)12)1-2-6(7)4-10/h7-8,10,12H,1-6,9,11,18H2;7-8,10,12H,1-6,9H2;1-3H,(H,11,12).
What are the key properties of 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile?
1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile has a molecular weight of 687.80 g/mol, XLogP of 9.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-fluorophenyl]-2-cycloheptylethanone;4-cyano-3-fluorobenzoic acid;4-(2-cycloheptylacetyl)-2-fluorobenzonitrile is sourced from PubChem (CID 158388412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).