(2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine

C8H16FN — CID 89146560

IUPAC(2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)[C@H](CF)CNCC
InChIInChI=1S/C8H16FN/c1-4-10-6-8(5-9)7(2)3/h8,10H,2,4-6H2,1,3H3/t8-/m1/s1
InChIKeyAMDCOIQJSZECPU-MRVPVSSYSA-N
MW145.22 g/mol
LogP1.76
Rot. Bonds5

About (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine

(2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine (PubChem CID 89146560) has the molecular formula C8H16FN and a molecular weight of 145.22 g/mol. Its IUPAC name is (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine
PubChem CID89146560
Molecular FormulaC8H16FN
Molecular Weight145.22 g/mol
Exact Mass145.13
IUPAC Name(2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)[C@H](CF)CNCC
InChIInChI=1S/C8H16FN/c1-4-10-6-8(5-9)7(2)3/h8,10H,2,4-6H2,1,3H3/t8-/m1/s1
InChIKeyAMDCOIQJSZECPU-MRVPVSSYSA-N
XLogP1.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine (CID 89146560) is (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine is C=C(C)[C@H](CF)CNCC.
What is the InChIKey of (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine?
The InChIKey is AMDCOIQJSZECPU-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16FN/c1-4-10-6-8(5-9)7(2)3/h8,10H,2,4-6H2,1,3H3/t8-/m1/s1.
What are the key properties of (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine?
(2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine has a molecular weight of 145.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-(fluoromethyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 89146560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).