2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid

C7H9F4NO3 — CID 88606822

IUPAC2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid
SMILESCC(F)C(C(=O)O)N(F)C(=O)C(C)(F)F
InChIInChI=1S/C7H9F4NO3/c1-3(8)4(5(13)14)12(11)6(15)7(2,9)10/h3-4H,1-2H3,(H,13,14)
InChIKeyQRBHWTCLSRHLQR-UHFFFAOYSA-N
MW231.14 g/mol
LogP1.17
Rot. Bonds4

About 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid

2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid (PubChem CID 88606822) has the molecular formula C7H9F4NO3 and a molecular weight of 231.14 g/mol. Its IUPAC name is 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid.

Molecular Properties

Compound Name2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid
PubChem CID88606822
Molecular FormulaC7H9F4NO3
Molecular Weight231.14 g/mol
Exact Mass231.05
IUPAC Name2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid
SMILESCC(F)C(C(=O)O)N(F)C(=O)C(C)(F)F
InChIInChI=1S/C7H9F4NO3/c1-3(8)4(5(13)14)12(11)6(15)7(2,9)10/h3-4H,1-2H3,(H,13,14)
InChIKeyQRBHWTCLSRHLQR-UHFFFAOYSA-N
XLogP1.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 22592668
N-trifluoroacetyl-2-propyl sarcosine
CID 129691908
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CID 14132853
2-(3,3,3-Trifluoropropanoylamino)butanoic acid
CID 43469637
2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62626751
(2R)-2-(trifluoroacetamido)butanoic acid
CID 65440456
(S)-(+)-2-trifluoroacetylaminobutyric acid
CID 79006992
ethyl-N-(trifluoroacetyl)-N-[bis(chloro)phosphinomethyl]glycine
CID 86736900
(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
CID 87382971
(2S)-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 94520530
(2S)-2-[acetyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 141046554
(2S)-3-methyl-2-(2,2,2-trifluoro-N-methylacetamido)butanoic acid
CID 141456004

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid?
The IUPAC name of 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid (CID 88606822) is 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid.
What is the SMILES notation for 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid?
The canonical SMILES for 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid is CC(F)C(C(=O)O)N(F)C(=O)C(C)(F)F.
What is the InChIKey of 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid?
The InChIKey is QRBHWTCLSRHLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO3/c1-3(8)4(5(13)14)12(11)6(15)7(2,9)10/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid?
2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid has a molecular weight of 231.14 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoropropanoyl(fluoro)amino]-3-fluorobutanoic acid is sourced from PubChem (CID 88606822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).