methyl 5-(2-ethylbutylamino)-2-fluorobenzoate

C14H20FNO2 — CID 43715399

IUPACmethyl 5-(2-ethylbutylamino)-2-fluorobenzoate
SMILESCCC(CC)CNc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C14H20FNO2/c1-4-10(5-2)9-16-11-6-7-13(15)12(8-11)14(17)18-3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyMRALNJYLKATEDH-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.46
Rot. Bonds6

About methyl 5-(2-ethylbutylamino)-2-fluorobenzoate

methyl 5-(2-ethylbutylamino)-2-fluorobenzoate (PubChem CID 43715399) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 5-(2-ethylbutylamino)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(2-ethylbutylamino)-2-fluorobenzoate
PubChem CID43715399
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 5-(2-ethylbutylamino)-2-fluorobenzoate
SMILESCCC(CC)CNc1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C14H20FNO2/c1-4-10(5-2)9-16-11-6-7-13(15)12(8-11)14(17)18-3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyMRALNJYLKATEDH-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-5-(2-methylbutylamino)benzoate
CID 43715350
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
4-(2-ethylbutylamino)-2-fluorophenol
CID 64782965
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
methyl 5-[(2-chloro-2-fluoroacetyl)amino]-2-fluorobenzoate
CID 166427679
methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate
CID 43784798

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-ethylbutylamino)-2-fluorobenzoate?
The IUPAC name of methyl 5-(2-ethylbutylamino)-2-fluorobenzoate (CID 43715399) is methyl 5-(2-ethylbutylamino)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(2-ethylbutylamino)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(2-ethylbutylamino)-2-fluorobenzoate is CCC(CC)CNc1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(2-ethylbutylamino)-2-fluorobenzoate?
The InChIKey is MRALNJYLKATEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-10(5-2)9-16-11-6-7-13(15)12(8-11)14(17)18-3/h6-8,10,16H,4-5,9H2,1-3H3.
What are the key properties of methyl 5-(2-ethylbutylamino)-2-fluorobenzoate?
methyl 5-(2-ethylbutylamino)-2-fluorobenzoate has a molecular weight of 253.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-ethylbutylamino)-2-fluorobenzoate is sourced from PubChem (CID 43715399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).