(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate

C15H20FNO2 — CID 114341474

IUPAC(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C15H20FNO2/c1-15(2)7-5-11(6-8-15)19-14(18)12-4-3-10(16)9-13(12)17/h3-4,9,11H,5-8,17H2,1-2H3
InChIKeyBFRFDHOMQGHRAJ-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.53
Rot. Bonds2

About (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate

(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate (PubChem CID 114341474) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate
PubChem CID114341474
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate
SMILESCC1(C)CCC(OC(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C15H20FNO2/c1-15(2)7-5-11(6-8-15)19-14(18)12-4-3-10(16)9-13(12)17/h3-4,9,11H,5-8,17H2,1-2H3
InChIKeyBFRFDHOMQGHRAJ-UHFFFAOYSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.53
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 (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate?
The IUPAC name of (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate (CID 114341474) is (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate is CC1(C)CCC(OC(=O)c2ccc(F)cc2N)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate?
The InChIKey is BFRFDHOMQGHRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-15(2)7-5-11(6-8-15)19-14(18)12-4-3-10(16)9-13(12)17/h3-4,9,11H,5-8,17H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate?
(4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate has a molecular weight of 265.33 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 2-amino-4-fluorobenzoate is sourced from PubChem (CID 114341474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).