cyclohexyl 3-amino-5-fluoro-4-methylbenzoate

C14H18FNO2 — CID 61310617

IUPACcyclohexyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OC2CCCCC2)cc1F
InChIInChI=1S/C14H18FNO2/c1-9-12(15)7-10(8-13(9)16)14(17)18-11-5-3-2-4-6-11/h7-8,11H,2-6,16H2,1H3
InChIKeyJGUDCJYOEBWRNE-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.21
Rot. Bonds2

About cyclohexyl 3-amino-5-fluoro-4-methylbenzoate

cyclohexyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61310617) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is cyclohexyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namecyclohexyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61310617
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namecyclohexyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OC2CCCCC2)cc1F
InChIInChI=1S/C14H18FNO2/c1-9-12(15)7-10(8-13(9)16)14(17)18-11-5-3-2-4-6-11/h7-8,11H,2-6,16H2,1H3
InChIKeyJGUDCJYOEBWRNE-UHFFFAOYSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.21
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

cycloheptyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310474
cyclopentyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309816
cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381640
(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate
CID 61314348
cyclopentyl 3,5-diamino-4-tert-butylbenzoate
CID 20514746
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclohexyl 3,5-diamino-4-(2,3-dimethylbutan-2-yl)benzoate
CID 70543280
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
3-amino-N-cyclopentyl-5-fluoro-4-methylbenzamide
CID 60861850
(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid
CID 169275766
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61316994
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of cyclohexyl 3-amino-5-fluoro-4-methylbenzoate (CID 61310617) is cyclohexyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for cyclohexyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for cyclohexyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OC2CCCCC2)cc1F.
What is the InChIKey of cyclohexyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is JGUDCJYOEBWRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-12(15)7-10(8-13(9)16)14(17)18-11-5-3-2-4-6-11/h7-8,11H,2-6,16H2,1H3.
What are the key properties of cyclohexyl 3-amino-5-fluoro-4-methylbenzoate?
cyclohexyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 251.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61310617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).