methyl 2-fluoro-5-(2-methylbutylamino)benzoate

C13H18FNO2 — CID 43715350

IUPACmethyl 2-fluoro-5-(2-methylbutylamino)benzoate
SMILESCCC(C)CNc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C13H18FNO2/c1-4-9(2)8-15-10-5-6-12(14)11(7-10)13(16)17-3/h5-7,9,15H,4,8H2,1-3H3
InChIKeyQURYYPIXFHAMPX-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-fluoro-5-(2-methylbutylamino)benzoate

methyl 2-fluoro-5-(2-methylbutylamino)benzoate (PubChem CID 43715350) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 2-fluoro-5-(2-methylbutylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(2-methylbutylamino)benzoate
PubChem CID43715350
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 2-fluoro-5-(2-methylbutylamino)benzoate
SMILESCCC(C)CNc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C13H18FNO2/c1-4-9(2)8-15-10-5-6-12(14)11(7-10)13(16)17-3/h5-7,9,15H,4,8H2,1-3H3
InChIKeyQURYYPIXFHAMPX-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(2-ethylbutylamino)-2-fluorobenzoate
CID 43715399
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
ethyl 2-amino-5-(2-methylbutylamino)benzoate
CID 62692505
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
4-fluoro-N-(2-methylbutyl)-3-(trifluoromethyl)aniline
CID 63453849
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496474

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(2-methylbutylamino)benzoate?
The IUPAC name of methyl 2-fluoro-5-(2-methylbutylamino)benzoate (CID 43715350) is methyl 2-fluoro-5-(2-methylbutylamino)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(2-methylbutylamino)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(2-methylbutylamino)benzoate is CCC(C)CNc1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-fluoro-5-(2-methylbutylamino)benzoate?
The InChIKey is QURYYPIXFHAMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-9(2)8-15-10-5-6-12(14)11(7-10)13(16)17-3/h5-7,9,15H,4,8H2,1-3H3.
What are the key properties of methyl 2-fluoro-5-(2-methylbutylamino)benzoate?
methyl 2-fluoro-5-(2-methylbutylamino)benzoate has a molecular weight of 239.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(2-methylbutylamino)benzoate is sourced from PubChem (CID 43715350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).