N-(3-oxopropyl)carbamoyl fluoride

C4H6FNO2 — CID 118017278

IUPACN-(3-oxopropyl)carbamoyl fluoride
SMILESO=CCCNC(=O)F
InChIInChI=1S/C4H6FNO2/c5-4(8)6-2-1-3-7/h3H,1-2H2,(H,6,8)
InChIKeyHMMPDVFPJJJERI-UHFFFAOYSA-N
MW119.09 g/mol
LogP0.25
Rot. Bonds3

About N-(3-oxopropyl)carbamoyl fluoride

N-(3-oxopropyl)carbamoyl fluoride (PubChem CID 118017278) has the molecular formula C4H6FNO2 and a molecular weight of 119.09 g/mol. Its IUPAC name is N-(3-oxopropyl)carbamoyl fluoride.

Molecular Properties

Compound NameN-(3-oxopropyl)carbamoyl fluoride
PubChem CID118017278
Molecular FormulaC4H6FNO2
Molecular Weight119.09 g/mol
Exact Mass119.04
IUPAC NameN-(3-oxopropyl)carbamoyl fluoride
SMILESO=CCCNC(=O)F
InChIInChI=1S/C4H6FNO2/c5-4(8)6-2-1-3-7/h3H,1-2H2,(H,6,8)
InChIKeyHMMPDVFPJJJERI-UHFFFAOYSA-N
XLogP0.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.09
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-Acetamidopropanal
CID 5460495
2-Azapentan-1,5-dion
CID 18314545
N-(3-oxopropyl)trifluoroacetamide
CID 14183813
2-fluoro-N-(3-oxopropyl)acetamide
CID 174769410
N-(1-fluoro-3-oxopropyl)butanamide
CID 174818698
N-(2-fluoro-3-oxopropyl)butanamide
CID 174818881
(2-Fluoro-3-oxopropyl)carbamic acid
CID 175714787
N-(3-oxopropyl)propanamide
CID 19774619
2,2,2-trifluoro-N-(3-oxo(1,2,3-13C3)propyl)acetamide
CID 123709978
3-oxo-N-(3-oxopropyl)propanamide
CID 166792274
N-(2-methyl-3-oxopropyl)formamide
CID 174734517
N-(3-oxopropyl)carbamate
CID 18930010

Frequently Asked Questions

What is the IUPAC name of N-(3-oxopropyl)carbamoyl fluoride?
The IUPAC name of N-(3-oxopropyl)carbamoyl fluoride (CID 118017278) is N-(3-oxopropyl)carbamoyl fluoride.
What is the SMILES notation for N-(3-oxopropyl)carbamoyl fluoride?
The canonical SMILES for N-(3-oxopropyl)carbamoyl fluoride is O=CCCNC(=O)F.
What is the InChIKey of N-(3-oxopropyl)carbamoyl fluoride?
The InChIKey is HMMPDVFPJJJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FNO2/c5-4(8)6-2-1-3-7/h3H,1-2H2,(H,6,8).
What are the key properties of N-(3-oxopropyl)carbamoyl fluoride?
N-(3-oxopropyl)carbamoyl fluoride has a molecular weight of 119.09 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxopropyl)carbamoyl fluoride is sourced from PubChem (CID 118017278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).