[(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate

C17H22FNO2 — CID 1474470

IUPAC[(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate
SMILESCC(C)(C)C1CCC(=NOC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H22FNO2/c1-17(2,3)13-6-10-15(11-7-13)19-21-16(20)12-4-8-14(18)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3/b19-15-
InChIKeyRRHVKRNPDCPLDF-CYVLTUHYSA-N
MW291.37 g/mol
LogP4.57
Rot. Bonds2

About [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate

[(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate (PubChem CID 1474470) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate
PubChem CID1474470
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name[(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate
SMILESCC(C)(C)C1CCC(=NOC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H22FNO2/c1-17(2,3)13-6-10-15(11-7-13)19-21-16(20)12-4-8-14(18)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3/b19-15-
InChIKeyRRHVKRNPDCPLDF-CYVLTUHYSA-N
XLogP4.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.57
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 [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate?
The IUPAC name of [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate (CID 1474470) is [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate.
What is the SMILES notation for [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate?
The canonical SMILES for [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate is CC(C)(C)C1CCC(=NOC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate?
The InChIKey is RRHVKRNPDCPLDF-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-17(2,3)13-6-10-15(11-7-13)19-21-16(20)12-4-8-14(18)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3/b19-15-.
What are the key properties of [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate?
[(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate has a molecular weight of 291.37 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylcyclohexylidene)amino] 4-fluorobenzoate is sourced from PubChem (CID 1474470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).