ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate

C15H20FNO2 — CID 59411690

IUPACethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C15H20FNO2/c1-2-19-15(18)11-5-3-10(4-6-11)12-7-8-14(17)13(16)9-12/h7-11H,2-6,17H2,1H3
InChIKeyQRSMUDVKWHTESD-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.24
Rot. Bonds3

About ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate

ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate (PubChem CID 59411690) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate
PubChem CID59411690
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Nameethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C15H20FNO2/c1-2-19-15(18)11-5-3-10(4-6-11)12-7-8-14(17)13(16)9-12/h7-11H,2-6,17H2,1H3
InChIKeyQRSMUDVKWHTESD-UHFFFAOYSA-N
XLogP3.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate (CID 59411690) is ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccc(N)c(F)c2)CC1.
What is the InChIKey of ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is QRSMUDVKWHTESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-2-19-15(18)11-5-3-10(4-6-11)12-7-8-14(17)13(16)9-12/h7-11H,2-6,17H2,1H3.
What are the key properties of ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate?
ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-3-fluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59411690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).