ethyl 3-fluoro-2-imino-4-methylpentanoate

C8H14FNO2 — CID 174619131

IUPACethyl 3-fluoro-2-imino-4-methylpentanoate
SMILES[H]/N=C(\C(=O)OCC)C(F)C(C)C
InChIInChI=1S/C8H14FNO2/c1-4-12-8(11)7(10)6(9)5(2)3/h5-6,10H,4H2,1-3H3/b10-7-
InChIKeyBWDZLVXPSJTOPU-YFHOEESVSA-N
MW175.20 g/mol
LogP1.56
Rot. Bonds4

About ethyl 3-fluoro-2-imino-4-methylpentanoate

ethyl 3-fluoro-2-imino-4-methylpentanoate (PubChem CID 174619131) has the molecular formula C8H14FNO2 and a molecular weight of 175.20 g/mol. Its IUPAC name is ethyl 3-fluoro-2-imino-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-imino-4-methylpentanoate
PubChem CID174619131
Molecular FormulaC8H14FNO2
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Nameethyl 3-fluoro-2-imino-4-methylpentanoate
SMILES[H]/N=C(\C(=O)OCC)C(F)C(C)C
InChIInChI=1S/C8H14FNO2/c1-4-12-8(11)7(10)6(9)5(2)3/h5-6,10H,4H2,1-3H3/b10-7-
InChIKeyBWDZLVXPSJTOPU-YFHOEESVSA-N
XLogP1.56
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-imino-4-methylpentanoate?
The IUPAC name of ethyl 3-fluoro-2-imino-4-methylpentanoate (CID 174619131) is ethyl 3-fluoro-2-imino-4-methylpentanoate.
What is the SMILES notation for ethyl 3-fluoro-2-imino-4-methylpentanoate?
The canonical SMILES for ethyl 3-fluoro-2-imino-4-methylpentanoate is [H]/N=C(\C(=O)OCC)C(F)C(C)C.
What is the InChIKey of ethyl 3-fluoro-2-imino-4-methylpentanoate?
The InChIKey is BWDZLVXPSJTOPU-YFHOEESVSA-N. The full InChI is InChI=1S/C8H14FNO2/c1-4-12-8(11)7(10)6(9)5(2)3/h5-6,10H,4H2,1-3H3/b10-7-.
What are the key properties of ethyl 3-fluoro-2-imino-4-methylpentanoate?
ethyl 3-fluoro-2-imino-4-methylpentanoate has a molecular weight of 175.20 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-imino-4-methylpentanoate is sourced from PubChem (CID 174619131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).