hexyl 2-amino-5-fluorobenzoate

C13H18FNO2 — CID 63447240

IUPAChexyl 2-amino-5-fluorobenzoate
SMILESCCCCCCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H18FNO2/c1-2-3-4-5-8-17-13(16)11-9-10(14)6-7-12(11)15/h6-7,9H,2-5,8,15H2,1H3
InChIKeyDLQZISKZHZPIHM-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.14
Rot. Bonds6

About hexyl 2-amino-5-fluorobenzoate

hexyl 2-amino-5-fluorobenzoate (PubChem CID 63447240) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is hexyl 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Namehexyl 2-amino-5-fluorobenzoate
PubChem CID63447240
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namehexyl 2-amino-5-fluorobenzoate
SMILESCCCCCCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C13H18FNO2/c1-2-3-4-5-8-17-13(16)11-9-10(14)6-7-12(11)15/h6-7,9H,2-5,8,15H2,1H3
InChIKeyDLQZISKZHZPIHM-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.14
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

heptadecyl 2,5-difluorobenzoate
CID 91723296
decyl 2-amino-5-methylbenzoate
CID 65455832
icosyl 2,4-difluorobenzoate
CID 91723271
hexyl 2-amino-5-chlorobenzoate
CID 63447328
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
butyl 2-bromo-5-fluorobenzoate
CID 112724264
2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827
dodecyl 2-aminobenzoate
CID 5095316
5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
hexyl 2-amino-5-(4-aminoanilino)benzoate
CID 142593390

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-5-fluorobenzoate?
The IUPAC name of hexyl 2-amino-5-fluorobenzoate (CID 63447240) is hexyl 2-amino-5-fluorobenzoate.
What is the SMILES notation for hexyl 2-amino-5-fluorobenzoate?
The canonical SMILES for hexyl 2-amino-5-fluorobenzoate is CCCCCCOC(=O)c1cc(F)ccc1N.
What is the InChIKey of hexyl 2-amino-5-fluorobenzoate?
The InChIKey is DLQZISKZHZPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-2-3-4-5-8-17-13(16)11-9-10(14)6-7-12(11)15/h6-7,9H,2-5,8,15H2,1H3.
What are the key properties of hexyl 2-amino-5-fluorobenzoate?
hexyl 2-amino-5-fluorobenzoate has a molecular weight of 239.29 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-5-fluorobenzoate is sourced from PubChem (CID 63447240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).