3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate

C13H18FNO2 — CID 61310243

IUPAC3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCC(C)C)cc1F
InChIInChI=1S/C13H18FNO2/c1-8(2)4-5-17-13(16)10-6-11(14)9(3)12(15)7-10/h6-8H,4-5,15H2,1-3H3
InChIKeyBNDBEGNQFZGUDA-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.92
Rot. Bonds4

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

3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61310243) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61310243
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCC(C)C)cc1F
InChIInChI=1S/C13H18FNO2/c1-8(2)4-5-17-13(16)10-6-11(14)9(3)12(15)7-10/h6-8H,4-5,15H2,1-3H3
InChIKeyBNDBEGNQFZGUDA-UHFFFAOYSA-N
XLogP2.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.92
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

propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487126
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61314529
2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 116617277
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65380255
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61489712
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate (CID 61310243) is 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCCC(C)C)cc1F.
What is the InChIKey of 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is BNDBEGNQFZGUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8(2)4-5-17-13(16)10-6-11(14)9(3)12(15)7-10/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate?
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 239.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61310243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).