[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate

C17H20FNO2 — CID 3098251

IUPAC[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate
SMILESCC12CCC(CC1=NOC(=O)c1ccc(F)cc1)C2(C)C
InChIInChI=1S/C17H20FNO2/c1-16(2)12-8-9-17(16,3)14(10-12)19-21-15(20)11-4-6-13(18)7-5-11/h4-7,12H,8-10H2,1-3H3
InChIKeyPQAMVPPCXDLVCM-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.18
Rot. Bonds2

About [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate

[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate (PubChem CID 3098251) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate
PubChem CID3098251
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate
SMILESCC12CCC(CC1=NOC(=O)c1ccc(F)cc1)C2(C)C
InChIInChI=1S/C17H20FNO2/c1-16(2)12-8-9-17(16,3)14(10-12)19-21-15(20)11-4-6-13(18)7-5-11/h4-7,12H,8-10H2,1-3H3
InChIKeyPQAMVPPCXDLVCM-UHFFFAOYSA-N
XLogP4.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate?
The IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate (CID 3098251) is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate.
What is the SMILES notation for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate?
The canonical SMILES for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate is CC12CCC(CC1=NOC(=O)c1ccc(F)cc1)C2(C)C.
What is the InChIKey of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate?
The InChIKey is PQAMVPPCXDLVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-16(2)12-8-9-17(16,3)14(10-12)19-21-15(20)11-4-6-13(18)7-5-11/h4-7,12H,8-10H2,1-3H3.
What are the key properties of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate?
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate has a molecular weight of 289.35 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate is sourced from PubChem (CID 3098251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).