4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid

C12H16FNO2 — CID 117323405

IUPAC4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
SMILESCC(F)c1cccc(C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16FNO2/c1-8(13)9-3-2-4-10(7-9)11(14)5-6-12(15)16/h2-4,7-8,11H,5-6,14H2,1H3,(H,15,16)
InChIKeyHQFHPMNNWXGELY-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.58
Rot. Bonds5

About 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid

4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid (PubChem CID 117323405) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
PubChem CID117323405
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
SMILESCC(F)c1cccc(C(N)CCC(=O)O)c1
InChIInChI=1S/C12H16FNO2/c1-8(13)9-3-2-4-10(7-9)11(14)5-6-12(15)16/h2-4,7-8,11H,5-6,14H2,1H3,(H,15,16)
InChIKeyHQFHPMNNWXGELY-UHFFFAOYSA-N
XLogP2.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359454
4-amino-4-[3-(fluoromethyl)phenyl]butanoic acid
CID 117301395
4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid
CID 117407129
4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117490854
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid
CID 117407041
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid (CID 117323405) is 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid is CC(F)c1cccc(C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid?
The InChIKey is HQFHPMNNWXGELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(13)9-3-2-4-10(7-9)11(14)5-6-12(15)16/h2-4,7-8,11H,5-6,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid?
4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid is sourced from PubChem (CID 117323405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).