methyl 5-fluoro-2-(octylamino)benzoate

C16H24FNO2 — CID 43735445

IUPACmethyl 5-fluoro-2-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C16H24FNO2/c1-3-4-5-6-7-8-11-18-15-10-9-13(17)12-14(15)16(19)20-2/h9-10,12,18H,3-8,11H2,1-2H3
InChIKeyDAJLRKIBRZSMPY-UHFFFAOYSA-N
MW281.37 g/mol
LogP4.38
Rot. Bonds9

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

methyl 5-fluoro-2-(octylamino)benzoate (PubChem CID 43735445) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is methyl 5-fluoro-2-(octylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-(octylamino)benzoate
PubChem CID43735445
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Namemethyl 5-fluoro-2-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C16H24FNO2/c1-3-4-5-6-7-8-11-18-15-10-9-13(17)12-14(15)16(19)20-2/h9-10,12,18H,3-8,11H2,1-2H3
InChIKeyDAJLRKIBRZSMPY-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate
CID 106675284
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
2,4-difluoro-N-nonylaniline
CID 43129325
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
4-fluoro-N-hexyl-2-methylaniline
CID 28877875
4-fluoro-N-heptyl-2-methylaniline
CID 43129346
N-dodecyl-4-fluoro-2-methylaniline
CID 63489528
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
2,5-difluoro-N-hexylaniline
CID 28877091

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-(octylamino)benzoate?
The IUPAC name of methyl 5-fluoro-2-(octylamino)benzoate (CID 43735445) is methyl 5-fluoro-2-(octylamino)benzoate.
What is the SMILES notation for methyl 5-fluoro-2-(octylamino)benzoate?
The canonical SMILES for methyl 5-fluoro-2-(octylamino)benzoate is CCCCCCCCNc1ccc(F)cc1C(=O)OC.
What is the InChIKey of methyl 5-fluoro-2-(octylamino)benzoate?
The InChIKey is DAJLRKIBRZSMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-3-4-5-6-7-8-11-18-15-10-9-13(17)12-14(15)16(19)20-2/h9-10,12,18H,3-8,11H2,1-2H3.
What are the key properties of methyl 5-fluoro-2-(octylamino)benzoate?
methyl 5-fluoro-2-(octylamino)benzoate has a molecular weight of 281.37 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-(octylamino)benzoate is sourced from PubChem (CID 43735445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).