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

C5H9F2NO2 — CID 105429824

IUPAC3,3-difluoro-4-(methylamino)butanoic acid
SMILESCNCC(F)(F)CC(=O)O
InChIInChI=1S/C5H9F2NO2/c1-8-3-5(6,7)2-4(9)10/h8H,2-3H2,1H3,(H,9,10)
InChIKeyDNFPBGUJXGUEPU-UHFFFAOYSA-N
MW153.13 g/mol
LogP0.32
Rot. Bonds4

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

3,3-difluoro-4-(methylamino)butanoic acid (PubChem CID 105429824) has the molecular formula C5H9F2NO2 and a molecular weight of 153.13 g/mol. Its IUPAC name is 3,3-difluoro-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(methylamino)butanoic acid
PubChem CID105429824
Molecular FormulaC5H9F2NO2
Molecular Weight153.13 g/mol
Exact Mass153.06
IUPAC Name3,3-difluoro-4-(methylamino)butanoic acid
SMILESCNCC(F)(F)CC(=O)O
InChIInChI=1S/C5H9F2NO2/c1-8-3-5(6,7)2-4(9)10/h8H,2-3H2,1H3,(H,9,10)
InChIKeyDNFPBGUJXGUEPU-UHFFFAOYSA-N
XLogP0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Methylamino)butyric acid
CID 70703
4-(Methylamino)butyric acid hydrochloride
CID 12626654
4-Amino-3,3-difluorobutanoic acid hydrochloride
CID 71757454
4-(2,2,2-Trifluoroacetamido)butanoic acid
CID 303592
(3-Carboxy-2,2-difluoropropyl)azanium;chloride
CID 139094528
4-(Propylamino)butanoic acid
CID 16769183
4-(Ethylamino)butanoic acid
CID 13082753
4-(3,3,3-Trifluoropropanoylamino)butanoic acid
CID 16773567
4-(2,2,2-Trifluoroethylamino)butanoic acid
CID 43377948
4-Amino-3,3-difluorobutanoic acid
CID 50989742
4-(Methylamino)butanamide;2,2,2-trifluoroacetic acid
CID 88645678
4-(2,2-Difluorobutanoylamino)butanoic acid
CID 89018957

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(methylamino)butanoic acid?
The IUPAC name of 3,3-difluoro-4-(methylamino)butanoic acid (CID 105429824) is 3,3-difluoro-4-(methylamino)butanoic acid.
What is the SMILES notation for 3,3-difluoro-4-(methylamino)butanoic acid?
The canonical SMILES for 3,3-difluoro-4-(methylamino)butanoic acid is CNCC(F)(F)CC(=O)O.
What is the InChIKey of 3,3-difluoro-4-(methylamino)butanoic acid?
The InChIKey is DNFPBGUJXGUEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2/c1-8-3-5(6,7)2-4(9)10/h8H,2-3H2,1H3,(H,9,10).
What are the key properties of 3,3-difluoro-4-(methylamino)butanoic acid?
3,3-difluoro-4-(methylamino)butanoic acid has a molecular weight of 153.13 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(methylamino)butanoic acid is sourced from PubChem (CID 105429824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).