methyl 4-fluoro-3-(hexanoylamino)benzoate

C14H18FNO3 — CID 78840494

IUPACmethyl 4-fluoro-3-(hexanoylamino)benzoate
SMILESCCCCCC(=O)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C14H18FNO3/c1-3-4-5-6-13(17)16-12-9-10(14(18)19-2)7-8-11(12)15/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyFCDRVHZHUOXITR-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.13
Rot. Bonds6

About methyl 4-fluoro-3-(hexanoylamino)benzoate

methyl 4-fluoro-3-(hexanoylamino)benzoate (PubChem CID 78840494) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 4-fluoro-3-(hexanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(hexanoylamino)benzoate
PubChem CID78840494
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-fluoro-3-(hexanoylamino)benzoate
SMILESCCCCCC(=O)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C14H18FNO3/c1-3-4-5-6-13(17)16-12-9-10(14(18)19-2)7-8-11(12)15/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyFCDRVHZHUOXITR-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.13
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 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
N-(2-fluorophenyl)hexanamide
CID 3481165
methyl 3-(decanoylamino)benzoate
CID 142485980

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(hexanoylamino)benzoate?
The IUPAC name of methyl 4-fluoro-3-(hexanoylamino)benzoate (CID 78840494) is methyl 4-fluoro-3-(hexanoylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(hexanoylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(hexanoylamino)benzoate is CCCCCC(=O)Nc1cc(C(=O)OC)ccc1F.
What is the InChIKey of methyl 4-fluoro-3-(hexanoylamino)benzoate?
The InChIKey is FCDRVHZHUOXITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-4-5-6-13(17)16-12-9-10(14(18)19-2)7-8-11(12)15/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-fluoro-3-(hexanoylamino)benzoate?
methyl 4-fluoro-3-(hexanoylamino)benzoate has a molecular weight of 267.30 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(hexanoylamino)benzoate is sourced from PubChem (CID 78840494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).