N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide

C8H13FN2O — CID 130616957

IUPACN-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide
SMILESCC(C)=C(F)C(=O)NC1CC1N
InChIInChI=1S/C8H13FN2O/c1-4(2)7(9)8(12)11-6-3-5(6)10/h5-6H,3,10H2,1-2H3,(H,11,12)
InChIKeyPLBMHRKMKGQEBJ-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.47
Rot. Bonds2

About N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide

N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide (PubChem CID 130616957) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide
PubChem CID130616957
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC NameN-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide
SMILESCC(C)=C(F)C(=O)NC1CC1N
InChIInChI=1S/C8H13FN2O/c1-4(2)7(9)8(12)11-6-3-5(6)10/h5-6H,3,10H2,1-2H3,(H,11,12)
InChIKeyPLBMHRKMKGQEBJ-UHFFFAOYSA-N
XLogP0.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide?
The IUPAC name of N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide (CID 130616957) is N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide.
What is the SMILES notation for N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide?
The canonical SMILES for N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide is CC(C)=C(F)C(=O)NC1CC1N.
What is the InChIKey of N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide?
The InChIKey is PLBMHRKMKGQEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-4(2)7(9)8(12)11-6-3-5(6)10/h5-6H,3,10H2,1-2H3,(H,11,12).
What are the key properties of N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide?
N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide has a molecular weight of 172.20 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclopropyl)-2-fluoro-3-methylbut-2-enamide is sourced from PubChem (CID 130616957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).