3-amino-4,4-difluorobutanoic acid

C4H7F2NO2 — CID 13273327

IUPAC3-amino-4,4-difluorobutanoic acid
SMILESNC(CC(=O)O)C(F)F
InChIInChI=1S/C4H7F2NO2/c5-4(6)2(7)1-3(8)9/h2,4H,1,7H2,(H,8,9)
InChIKeyOLFYIMZVBDNOOK-UHFFFAOYSA-N
MW139.10 g/mol
LogP0.05
Rot. Bonds3

About 3-amino-4,4-difluorobutanoic acid

3-amino-4,4-difluorobutanoic acid (PubChem CID 13273327) has the molecular formula C4H7F2NO2 and a molecular weight of 139.10 g/mol. Its IUPAC name is 3-amino-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name3-amino-4,4-difluorobutanoic acid
PubChem CID13273327
Molecular FormulaC4H7F2NO2
Molecular Weight139.10 g/mol
Exact Mass139.04
IUPAC Name3-amino-4,4-difluorobutanoic acid
SMILESNC(CC(=O)O)C(F)F
InChIInChI=1S/C4H7F2NO2/c5-4(6)2(7)1-3(8)9/h2,4H,1,7H2,(H,8,9)
InChIKeyOLFYIMZVBDNOOK-UHFFFAOYSA-N
XLogP0.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.10
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-difluorobutanoic acid?
The IUPAC name of 3-amino-4,4-difluorobutanoic acid (CID 13273327) is 3-amino-4,4-difluorobutanoic acid.
What is the SMILES notation for 3-amino-4,4-difluorobutanoic acid?
The canonical SMILES for 3-amino-4,4-difluorobutanoic acid is NC(CC(=O)O)C(F)F.
What is the InChIKey of 3-amino-4,4-difluorobutanoic acid?
The InChIKey is OLFYIMZVBDNOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NO2/c5-4(6)2(7)1-3(8)9/h2,4H,1,7H2,(H,8,9).
What are the key properties of 3-amino-4,4-difluorobutanoic acid?
3-amino-4,4-difluorobutanoic acid has a molecular weight of 139.10 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-difluorobutanoic acid is sourced from PubChem (CID 13273327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).