3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid

C7H13F2NO3 — CID 165462581

IUPAC3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid
SMILESCCCCN(O)CC(F)(F)C(=O)O
InChIInChI=1S/C7H13F2NO3/c1-2-3-4-10(13)5-7(8,9)6(11)12/h13H,2-5H2,1H3,(H,11,12)
InChIKeySPBZZQKTFTYEKR-UHFFFAOYSA-N
MW197.18 g/mol
LogP1.20
Rot. Bonds6

About 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid

3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid (PubChem CID 165462581) has the molecular formula C7H13F2NO3 and a molecular weight of 197.18 g/mol. Its IUPAC name is 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid
PubChem CID165462581
Molecular FormulaC7H13F2NO3
Molecular Weight197.18 g/mol
Exact Mass197.09
IUPAC Name3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid
SMILESCCCCN(O)CC(F)(F)C(=O)O
InChIInChI=1S/C7H13F2NO3/c1-2-3-4-10(13)5-7(8,9)6(11)12/h13H,2-5H2,1H3,(H,11,12)
InChIKeySPBZZQKTFTYEKR-UHFFFAOYSA-N
XLogP1.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoroheptanoic acid
CID 14928309
pentane;2,2,2-trifluoroacetic acid
CID 161039566
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
3-[tert-butyl(ethyl)amino]-2,2-difluoropropanoic acid
CID 165466732
(2S)-2-amino-N-butyl-N-(2,2,2-trifluoroethyl)butanamide
CID 79024297
2-butyl-2-methylhexanoic acid
CID 15930803
2-methyl-2-(2,2,2-trifluoroethyl)hexanoic acid
CID 143517262
2-(dibutylamino)-2-methylhexanoic acid
CID 174674804
2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen
CID 159949159
2-[(dibutylamino)methyl]-2-ethylbutanoic acid
CID 62270470
N-butyl-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 87858972
ethyl 3-[butyl(hydroxy)amino]propanoate
CID 89001545

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid (CID 165462581) is 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid is CCCCN(O)CC(F)(F)C(=O)O.
What is the InChIKey of 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid?
The InChIKey is SPBZZQKTFTYEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3/c1-2-3-4-10(13)5-7(8,9)6(11)12/h13H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid?
3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid has a molecular weight of 197.18 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(hydroxy)amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165462581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).