1-(butylamino)propan-2-yl 4-fluorobenzoate

C14H20FNO2 — CID 82532294

IUPAC1-(butylamino)propan-2-yl 4-fluorobenzoate
SMILESCCCCNCC(C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-3-4-9-16-10-11(2)18-14(17)12-5-7-13(15)8-6-12/h5-8,11,16H,3-4,9-10H2,1-2H3
InChIKeyYLCVKMDMPFAVDB-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.76
Rot. Bonds7

About 1-(butylamino)propan-2-yl 4-fluorobenzoate

1-(butylamino)propan-2-yl 4-fluorobenzoate (PubChem CID 82532294) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-(butylamino)propan-2-yl 4-fluorobenzoate.

Molecular Properties

Compound Name1-(butylamino)propan-2-yl 4-fluorobenzoate
PubChem CID82532294
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name1-(butylamino)propan-2-yl 4-fluorobenzoate
SMILESCCCCNCC(C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-3-4-9-16-10-11(2)18-14(17)12-5-7-13(15)8-6-12/h5-8,11,16H,3-4,9-10H2,1-2H3
InChIKeyYLCVKMDMPFAVDB-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.76
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 4-fluorobenzoate
CID 82532339
N-[2-(4-fluorophenoxy)propyl]pentan-1-amine
CID 62570899
propan-2-yl 4-(butylamino)benzoate
CID 43228867
1-[(4-fluorophenyl)methylamino]propan-2-yl pentanoate
CID 82533188
1-(propylamino)propan-2-yl 2-fluorobenzoate
CID 82532670
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
N-butyl-2-(4-fluorophenyl)-3-methylbutanamide
CID 110316809
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)propan-2-yl 4-fluorobenzoate?
The IUPAC name of 1-(butylamino)propan-2-yl 4-fluorobenzoate (CID 82532294) is 1-(butylamino)propan-2-yl 4-fluorobenzoate.
What is the SMILES notation for 1-(butylamino)propan-2-yl 4-fluorobenzoate?
The canonical SMILES for 1-(butylamino)propan-2-yl 4-fluorobenzoate is CCCCNCC(C)OC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(butylamino)propan-2-yl 4-fluorobenzoate?
The InChIKey is YLCVKMDMPFAVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-3-4-9-16-10-11(2)18-14(17)12-5-7-13(15)8-6-12/h5-8,11,16H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(butylamino)propan-2-yl 4-fluorobenzoate?
1-(butylamino)propan-2-yl 4-fluorobenzoate has a molecular weight of 253.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)propan-2-yl 4-fluorobenzoate is sourced from PubChem (CID 82532294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).