3,3-difluoro-4-(propylamino)butanoic acid

C7H13F2NO2 — CID 165474623

IUPAC3,3-difluoro-4-(propylamino)butanoic acid
SMILESCCCNCC(F)(F)CC(=O)O
InChIInChI=1S/C7H13F2NO2/c1-2-3-10-5-7(8,9)4-6(11)12/h10H,2-5H2,1H3,(H,11,12)
InChIKeyHDLGOBKLEDNANY-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.10
Rot. Bonds6

About 3,3-difluoro-4-(propylamino)butanoic acid

3,3-difluoro-4-(propylamino)butanoic acid (PubChem CID 165474623) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is 3,3-difluoro-4-(propylamino)butanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(propylamino)butanoic acid
PubChem CID165474623
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Name3,3-difluoro-4-(propylamino)butanoic acid
SMILESCCCNCC(F)(F)CC(=O)O
InChIInChI=1S/C7H13F2NO2/c1-2-3-10-5-7(8,9)4-6(11)12/h10H,2-5H2,1H3,(H,11,12)
InChIKeyHDLGOBKLEDNANY-UHFFFAOYSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(propylamino)butanoic acid?
The IUPAC name of 3,3-difluoro-4-(propylamino)butanoic acid (CID 165474623) is 3,3-difluoro-4-(propylamino)butanoic acid.
What is the SMILES notation for 3,3-difluoro-4-(propylamino)butanoic acid?
The canonical SMILES for 3,3-difluoro-4-(propylamino)butanoic acid is CCCNCC(F)(F)CC(=O)O.
What is the InChIKey of 3,3-difluoro-4-(propylamino)butanoic acid?
The InChIKey is HDLGOBKLEDNANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-2-3-10-5-7(8,9)4-6(11)12/h10H,2-5H2,1H3,(H,11,12).
What are the key properties of 3,3-difluoro-4-(propylamino)butanoic acid?
3,3-difluoro-4-(propylamino)butanoic acid has a molecular weight of 181.18 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(propylamino)butanoic acid is sourced from PubChem (CID 165474623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).