N-butan-2-yl-2-fluoro-3-methylbut-2-enamide

C9H16FNO — CID 126995576

IUPACN-butan-2-yl-2-fluoro-3-methylbut-2-enamide
SMILESCCC(C)NC(=O)C(F)=C(C)C
InChIInChI=1S/C9H16FNO/c1-5-7(4)11-9(12)8(10)6(2)3/h7H,5H2,1-4H3,(H,11,12)
InChIKeyGBTZGFNVXDTBDI-UHFFFAOYSA-N
MW173.23 g/mol
LogP2.16
Rot. Bonds3

About N-butan-2-yl-2-fluoro-3-methylbut-2-enamide

N-butan-2-yl-2-fluoro-3-methylbut-2-enamide (PubChem CID 126995576) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is N-butan-2-yl-2-fluoro-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-butan-2-yl-2-fluoro-3-methylbut-2-enamide
PubChem CID126995576
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC NameN-butan-2-yl-2-fluoro-3-methylbut-2-enamide
SMILESCCC(C)NC(=O)C(F)=C(C)C
InChIInChI=1S/C9H16FNO/c1-5-7(4)11-9(12)8(10)6(2)3/h7H,5H2,1-4H3,(H,11,12)
InChIKeyGBTZGFNVXDTBDI-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-ethyl-3-fluoro-2-methylbut-2-enamide
CID 88409024
(Z)-4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 88970861
(E)-4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 89037402
(Z)-3-fluoro-2-methyl-N-propan-2-ylbut-2-enamide
CID 89092817
(Z)-N-(2,2-dimethylpropyl)-3-fluoro-2-methylbut-2-enamide
CID 117877308
(Z)-3-fluoro-2-methyl-N-propylbut-2-enamide
CID 117883121
4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
CID 123567610
3-methyl-N-(1,1,1-trifluoropropan-2-yl)but-2-enamide
CID 123816953
(Z)-3-fluoro-2-methyl-N-pentan-2-ylbut-2-enamide
CID 144981997
(E)-3-fluoro-2-methyl-N-propan-2-ylbut-2-enamide
CID 168082244
N-ethyl-3-fluoro-2-methylbut-2-enamide
CID 174789966
N-(3-fluorocyclopentyl)-3-methylbut-2-enamide
CID 126992672

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-fluoro-3-methylbut-2-enamide?
The IUPAC name of N-butan-2-yl-2-fluoro-3-methylbut-2-enamide (CID 126995576) is N-butan-2-yl-2-fluoro-3-methylbut-2-enamide.
What is the SMILES notation for N-butan-2-yl-2-fluoro-3-methylbut-2-enamide?
The canonical SMILES for N-butan-2-yl-2-fluoro-3-methylbut-2-enamide is CCC(C)NC(=O)C(F)=C(C)C.
What is the InChIKey of N-butan-2-yl-2-fluoro-3-methylbut-2-enamide?
The InChIKey is GBTZGFNVXDTBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-5-7(4)11-9(12)8(10)6(2)3/h7H,5H2,1-4H3,(H,11,12).
What are the key properties of N-butan-2-yl-2-fluoro-3-methylbut-2-enamide?
N-butan-2-yl-2-fluoro-3-methylbut-2-enamide has a molecular weight of 173.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-fluoro-3-methylbut-2-enamide is sourced from PubChem (CID 126995576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).