cycloheptyl 3-amino-5-fluoro-4-methylbenzoate

C15H20FNO2 — CID 61310474

IUPACcycloheptyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OC2CCCCCC2)cc1F
InChIInChI=1S/C15H20FNO2/c1-10-13(16)8-11(9-14(10)17)15(18)19-12-6-4-2-3-5-7-12/h8-9,12H,2-7,17H2,1H3
InChIKeyMFMVYURXXZUVPR-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.60
Rot. Bonds2

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

cycloheptyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61310474) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is cycloheptyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namecycloheptyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61310474
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Namecycloheptyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OC2CCCCCC2)cc1F
InChIInChI=1S/C15H20FNO2/c1-10-13(16)8-11(9-14(10)17)15(18)19-12-6-4-2-3-5-7-12/h8-9,12H,2-7,17H2,1H3
InChIKeyMFMVYURXXZUVPR-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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

cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617
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 cycloheptyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of cycloheptyl 3-amino-5-fluoro-4-methylbenzoate (CID 61310474) is cycloheptyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for cycloheptyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for cycloheptyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OC2CCCCCC2)cc1F.
What is the InChIKey of cycloheptyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is MFMVYURXXZUVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10-13(16)8-11(9-14(10)17)15(18)19-12-6-4-2-3-5-7-12/h8-9,12H,2-7,17H2,1H3.
What are the key properties of cycloheptyl 3-amino-5-fluoro-4-methylbenzoate?
cycloheptyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 265.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61310474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).