1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate

C16H21F4NO3 — CID 146368383

IUPAC1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
SMILESCCCC(F)OC(=O)CCC(CN)c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H21F4NO3/c1-2-5-14(17)23-15(22)9-8-11(10-21)12-6-3-4-7-13(12)24-16(18,19)20/h3-4,6-7,11,14H,2,5,8-10,21H2,1H3
InChIKeyAXMVGJKFIJTESJ-UHFFFAOYSA-N
MW351.34 g/mol
LogP4.05
Rot. Bonds9

About 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate

1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate (PubChem CID 146368383) has the molecular formula C16H21F4NO3 and a molecular weight of 351.34 g/mol. Its IUPAC name is 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate.

Molecular Properties

Compound Name1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
PubChem CID146368383
Molecular FormulaC16H21F4NO3
Molecular Weight351.34 g/mol
Exact Mass351.15
IUPAC Name1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
SMILESCCCC(F)OC(=O)CCC(CN)c1ccccc1OC(F)(F)F
InChIInChI=1S/C16H21F4NO3/c1-2-5-14(17)23-15(22)9-8-11(10-21)12-6-3-4-7-13(12)24-16(18,19)20/h3-4,6-7,11,14H,2,5,8-10,21H2,1H3
InChIKeyAXMVGJKFIJTESJ-UHFFFAOYSA-N
XLogP4.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate?
The IUPAC name of 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate (CID 146368383) is 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate.
What is the SMILES notation for 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate?
The canonical SMILES for 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate is CCCC(F)OC(=O)CCC(CN)c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate?
The InChIKey is AXMVGJKFIJTESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4NO3/c1-2-5-14(17)23-15(22)9-8-11(10-21)12-6-3-4-7-13(12)24-16(18,19)20/h3-4,6-7,11,14H,2,5,8-10,21H2,1H3.
What are the key properties of 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate?
1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate has a molecular weight of 351.34 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate is sourced from PubChem (CID 146368383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).