(2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide

C7H13FN2O — CID 174601107

IUPAC(2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide
SMILES[H]/N=C/C[C@H](C)C(=O)NCCF
InChIInChI=1S/C7H13FN2O/c1-6(2-4-9)7(11)10-5-3-8/h4,6,9H,2-3,5H2,1H3,(H,10,11)/b9-4+/t6-/m0/s1
InChIKeyLBWVVECGRJUVHZ-UYHMVEIHSA-N
MW160.19 g/mol
LogP0.75
Rot. Bonds5

About (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide

(2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide (PubChem CID 174601107) has the molecular formula C7H13FN2O and a molecular weight of 160.19 g/mol. Its IUPAC name is (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide
PubChem CID174601107
Molecular FormulaC7H13FN2O
Molecular Weight160.19 g/mol
Exact Mass160.10
IUPAC Name(2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide
SMILES[H]/N=C/C[C@H](C)C(=O)NCCF
InChIInChI=1S/C7H13FN2O/c1-6(2-4-9)7(11)10-5-3-8/h4,6,9H,2-3,5H2,1H3,(H,10,11)/b9-4+/t6-/m0/s1
InChIKeyLBWVVECGRJUVHZ-UYHMVEIHSA-N
XLogP0.75
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-imino-2-methylbutanamide
CID 174442854
[(2R)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]azanium
CID 140645046
N-(2-fluoroethyl)-2-hydroxypropanamide
CID 130657561
(2R)-2-amino-N-(2-fluoroethyl)propanamide
CID 90216538
(3R)-5-imino-3-methylpent-1-en-2-ol
CID 152818333
4-ethyl-N-(2-fluoroethyl)-2-methyl-5-oxohexanamide
CID 58690119
2-acetamido-N-(2-fluoroethyl)propanamide
CID 91190233
[1-(2-fluoroethylamino)-1-oxopropan-2-yl]carbamic acid
CID 90216384
4-imino-2-methylbutanal
CID 148810573
2-methyl-4-oxo-N-(2-oxoethyl)butanamide
CID 138599204
4-imino-N,2-dimethyl-N-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propyl]butanamide
CID 170744850
(2S)-N'-(2-iminoethyl)-N-methyl-2-(methylamino)pentanediamide
CID 143368836

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide?
The IUPAC name of (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide (CID 174601107) is (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide.
What is the SMILES notation for (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide?
The canonical SMILES for (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide is [H]/N=C/C[C@H](C)C(=O)NCCF.
What is the InChIKey of (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide?
The InChIKey is LBWVVECGRJUVHZ-UYHMVEIHSA-N. The full InChI is InChI=1S/C7H13FN2O/c1-6(2-4-9)7(11)10-5-3-8/h4,6,9H,2-3,5H2,1H3,(H,10,11)/b9-4+/t6-/m0/s1.
What are the key properties of (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide?
(2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide has a molecular weight of 160.19 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluoroethyl)-4-imino-2-methylbutanamide is sourced from PubChem (CID 174601107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).