(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate

C15H20FNO2 — CID 103297829

IUPAC(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OC2CCCC(C)C2)c1F
InChIInChI=1S/C15H20FNO2/c1-9-4-3-5-12(6-9)19-15(18)13-8-11(17)7-10(2)14(13)16/h7-9,12H,3-6,17H2,1-2H3
InChIKeyHIMOBOAFZNRIKY-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.45
Rot. Bonds2

About (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate

(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297829) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297829
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OC2CCCC(C)C2)c1F
InChIInChI=1S/C15H20FNO2/c1-9-4-3-5-12(6-9)19-15(18)13-8-11(17)7-10(2)14(13)16/h7-9,12H,3-6,17H2,1-2H3
InChIKeyHIMOBOAFZNRIKY-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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 (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate (CID 103297829) is (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OC2CCCC(C)C2)c1F.
What is the InChIKey of (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is HIMOBOAFZNRIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-9-4-3-5-12(6-9)19-15(18)13-8-11(17)7-10(2)14(13)16/h7-9,12H,3-6,17H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate?
(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 265.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).