4-methylpentyl 2-amino-6-fluorobenzoate

C13H18FNO2 — CID 61302884

IUPAC4-methylpentyl 2-amino-6-fluorobenzoate
SMILESCC(C)CCCOC(=O)c1c(N)cccc1F
InChIInChI=1S/C13H18FNO2/c1-9(2)5-4-8-17-13(16)12-10(14)6-3-7-11(12)15/h3,6-7,9H,4-5,8,15H2,1-2H3
InChIKeyHCHHJJQECUCWCD-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.00
Rot. Bonds5

About 4-methylpentyl 2-amino-6-fluorobenzoate

4-methylpentyl 2-amino-6-fluorobenzoate (PubChem CID 61302884) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-methylpentyl 2-amino-6-fluorobenzoate.

Molecular Properties

Compound Name4-methylpentyl 2-amino-6-fluorobenzoate
PubChem CID61302884
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-methylpentyl 2-amino-6-fluorobenzoate
SMILESCC(C)CCCOC(=O)c1c(N)cccc1F
InChIInChI=1S/C13H18FNO2/c1-9(2)5-4-8-17-13(16)12-10(14)6-3-7-11(12)15/h3,6-7,9H,4-5,8,15H2,1-2H3
InChIKeyHCHHJJQECUCWCD-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 2-amino-6-methylbenzoate
CID 63446716
propyl 2-amino-6-fluorobenzoate
CID 43443196
butan-2-yl 2-amino-6-fluorobenzoate
CID 60904386
4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate
CID 6423118
2-methylpropyl 2,6-difluorobenzoate
CID 587969
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
4-methylpentyl 4-fluorobenzoate
CID 579315
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate
CID 63661136
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-amino-6-fluorobenzoate?
The IUPAC name of 4-methylpentyl 2-amino-6-fluorobenzoate (CID 61302884) is 4-methylpentyl 2-amino-6-fluorobenzoate.
What is the SMILES notation for 4-methylpentyl 2-amino-6-fluorobenzoate?
The canonical SMILES for 4-methylpentyl 2-amino-6-fluorobenzoate is CC(C)CCCOC(=O)c1c(N)cccc1F.
What is the InChIKey of 4-methylpentyl 2-amino-6-fluorobenzoate?
The InChIKey is HCHHJJQECUCWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)5-4-8-17-13(16)12-10(14)6-3-7-11(12)15/h3,6-7,9H,4-5,8,15H2,1-2H3.
What are the key properties of 4-methylpentyl 2-amino-6-fluorobenzoate?
4-methylpentyl 2-amino-6-fluorobenzoate has a molecular weight of 239.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-amino-6-fluorobenzoate is sourced from PubChem (CID 61302884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).