2-(butylamino)butyl 2-fluorobenzoate

C15H22FNO2 — CID 82532208

IUPAC2-(butylamino)butyl 2-fluorobenzoate
SMILESCCCCNC(CC)COC(=O)c1ccccc1F
InChIInChI=1S/C15H22FNO2/c1-3-5-10-17-12(4-2)11-19-15(18)13-8-6-7-9-14(13)16/h6-9,12,17H,3-5,10-11H2,1-2H3
InChIKeyACUGFTDOPGXXIF-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.15
Rot. Bonds8

About 2-(butylamino)butyl 2-fluorobenzoate

2-(butylamino)butyl 2-fluorobenzoate (PubChem CID 82532208) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-(butylamino)butyl 2-fluorobenzoate.

Molecular Properties

Compound Name2-(butylamino)butyl 2-fluorobenzoate
PubChem CID82532208
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-(butylamino)butyl 2-fluorobenzoate
SMILESCCCCNC(CC)COC(=O)c1ccccc1F
InChIInChI=1S/C15H22FNO2/c1-3-5-10-17-12(4-2)11-19-15(18)13-8-6-7-9-14(13)16/h6-9,12,17H,3-5,10-11H2,1-2H3
InChIKeyACUGFTDOPGXXIF-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.15
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

3-(butylamino)propyl 2-fluorobenzoate
CID 82532341
2-(butylamino)butyl furan-2-carboxylate
CID 82532214
tridecyl 2-fluorobenzoate
CID 579690
tridec-2-ynyl 2-fluorobenzoate
CID 530975
[(2R)-2-[(2-methylbenzoyl)amino]butyl] 2-methylbenzoate
CID 99923145
3-methoxypropyl 2-fluorobenzoate
CID 63297243
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-(propylamino)propan-2-yl 2-fluorobenzoate
CID 82532670
N-butyl-4-(2-fluorophenyl)-4-oxobutanamide
CID 110406683
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)butyl 2-fluorobenzoate?
The IUPAC name of 2-(butylamino)butyl 2-fluorobenzoate (CID 82532208) is 2-(butylamino)butyl 2-fluorobenzoate.
What is the SMILES notation for 2-(butylamino)butyl 2-fluorobenzoate?
The canonical SMILES for 2-(butylamino)butyl 2-fluorobenzoate is CCCCNC(CC)COC(=O)c1ccccc1F.
What is the InChIKey of 2-(butylamino)butyl 2-fluorobenzoate?
The InChIKey is ACUGFTDOPGXXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-3-5-10-17-12(4-2)11-19-15(18)13-8-6-7-9-14(13)16/h6-9,12,17H,3-5,10-11H2,1-2H3.
What are the key properties of 2-(butylamino)butyl 2-fluorobenzoate?
2-(butylamino)butyl 2-fluorobenzoate has a molecular weight of 267.34 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)butyl 2-fluorobenzoate is sourced from PubChem (CID 82532208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).