3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid

C12H16FNO2 — CID 83643072

IUPAC3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO2/c1-8(2)14-11(7-12(15)16)9-3-5-10(13)6-4-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyQRMZBVAHMUHRBZ-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.34
Rot. Bonds5

About 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid

3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid (PubChem CID 83643072) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
PubChem CID83643072
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO2/c1-8(2)14-11(7-12(15)16)9-3-5-10(13)6-4-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyQRMZBVAHMUHRBZ-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 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 ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid (CID 83643072) is 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid is CC(C)NC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid?
The InChIKey is QRMZBVAHMUHRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(2)14-11(7-12(15)16)9-3-5-10(13)6-4-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid?
3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 83643072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).