(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate

C15H20FNO2 — CID 64776901

IUPAC(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate
SMILESCCC1CCC(OC(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C15H20FNO2/c1-2-10-3-6-12(7-4-10)19-15(18)11-5-8-14(17)13(16)9-11/h5,8-10,12H,2-4,6-7,17H2,1H3
InChIKeyQJESQJFABZYOMN-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.53
Rot. Bonds3

About (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate

(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate (PubChem CID 64776901) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate
PubChem CID64776901
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate
SMILESCCC1CCC(OC(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C15H20FNO2/c1-2-10-3-6-12(7-4-10)19-15(18)11-5-8-14(17)13(16)9-11/h5,8-10,12H,2-4,6-7,17H2,1H3
InChIKeyQJESQJFABZYOMN-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylcyclohexyl) 3-amino-4-methylbenzoate
CID 64773835
(4-ethylcyclohexyl) 2-amino-5-chlorobenzoate
CID 64774861
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
cyclobutyl 3,4-difluorobenzoate
CID 174934695
(4-ethylcyclohexyl) 3-amino-2-methylbenzoate
CID 64774862
4-amino-N-(cyclopropylmethyl)-N-ethyl-3-fluorobenzamide
CID 63956728
4-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-3-fluorobenzamide
CID 65117358

Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate?
The IUPAC name of (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate (CID 64776901) is (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate.
What is the SMILES notation for (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate?
The canonical SMILES for (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate is CCC1CCC(OC(=O)c2ccc(N)c(F)c2)CC1.
What is the InChIKey of (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate?
The InChIKey is QJESQJFABZYOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-2-10-3-6-12(7-4-10)19-15(18)11-5-8-14(17)13(16)9-11/h5,8-10,12H,2-4,6-7,17H2,1H3.
What are the key properties of (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate?
(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate has a molecular weight of 265.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) 4-amino-3-fluorobenzoate is sourced from PubChem (CID 64776901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).