methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate

C15H23FN2O2 — CID 83146930

IUPACmethyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
SMILESCOC(=O)c1cc(NCC(C)C(C)(C)C)c(F)cc1N
InChIInChI=1S/C15H23FN2O2/c1-9(15(2,3)4)8-18-13-6-10(14(19)20-5)12(17)7-11(13)16/h6-7,9,18H,8,17H2,1-5H3
InChIKeyLXIZITIHWCXCSE-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.29
Rot. Bonds4

About methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate

methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate (PubChem CID 83146930) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
PubChem CID83146930
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Namemethyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
SMILESCOC(=O)c1cc(NCC(C)C(C)(C)C)c(F)cc1N
InChIInChI=1S/C15H23FN2O2/c1-9(15(2,3)4)8-18-13-6-10(14(19)20-5)12(17)7-11(13)16/h6-7,9,18H,8,17H2,1-5H3
InChIKeyLXIZITIHWCXCSE-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
CID 63425766
methyl 2-amino-5-(3,5-dichloroanilino)-4-fluorobenzoate
CID 63425376
methyl 2-amino-5-(2,4-dibromoanilino)-4-fluorobenzoate
CID 63423029
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate
CID 106219367
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
CID 165477143
methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
CID 63421963
methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
CID 63422352
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
methyl 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoate
CID 62087029
2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
CID 106014240

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate (CID 83146930) is methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate is COC(=O)c1cc(NCC(C)C(C)(C)C)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate?
The InChIKey is LXIZITIHWCXCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-9(15(2,3)4)8-18-13-6-10(14(19)20-5)12(17)7-11(13)16/h6-7,9,18H,8,17H2,1-5H3.
What are the key properties of methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate?
methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate has a molecular weight of 282.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate is sourced from PubChem (CID 83146930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).