(E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine

C9H16FNO — CID 134224603

IUPAC(E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine
SMILESC=C(/C(F)=C\C)[C@@H](CNC)OC
InChIInChI=1S/C9H16FNO/c1-5-8(10)7(2)9(12-4)6-11-3/h5,9,11H,2,6H2,1,3-4H3/b8-5+/t9-/m1/s1
InChIKeyCPYZFXQZVDKGOA-WHXYTISESA-N
MW173.23 g/mol
LogP1.65
Rot. Bonds5

About (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine

(E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine (PubChem CID 134224603) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine.

Molecular Properties

Compound Name(E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine
PubChem CID134224603
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine
SMILESC=C(/C(F)=C\C)[C@@H](CNC)OC
InChIInChI=1S/C9H16FNO/c1-5-8(10)7(2)9(12-4)6-11-3/h5,9,11H,2,6H2,1,3-4H3/b8-5+/t9-/m1/s1
InChIKeyCPYZFXQZVDKGOA-WHXYTISESA-N
XLogP1.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-2-fluoro-3-methylpent-1-enyl]-5-methyl-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 129015871
(E,2R)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine
CID 134224605
1-[(6S)-4,5-bis(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 134224607
(E)-4-fluoro-1-(methylamino)-3-methylidenehept-4-en-2-ol
CID 134224683
(E)-4-fluoro-2-methoxy-N,N-dimethyl-3-methylidenehex-4-en-1-amine
CID 134224799
(E,2R)-4-fluoro-2-methoxy-N,N-dimethyl-3-methylidenehex-4-en-1-amine
CID 134224802
(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
CID 142279471
1-[5-ethenyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 142279546
N-[[5-ethenyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]methyl]propan-1-amine
CID 145138560
2,2-difluoro-6-[(3Z)-penta-1,3-dien-2-yl]morpholine
CID 177151938
1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 142279477
4-fluoro-2-methoxy-N-methyl-3-methylidenepent-4-en-1-amine
CID 142279496

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine?
The IUPAC name of (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine (CID 134224603) is (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine.
What is the SMILES notation for (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine?
The canonical SMILES for (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine is C=C(/C(F)=C\C)[C@@H](CNC)OC.
What is the InChIKey of (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine?
The InChIKey is CPYZFXQZVDKGOA-WHXYTISESA-N. The full InChI is InChI=1S/C9H16FNO/c1-5-8(10)7(2)9(12-4)6-11-3/h5,9,11H,2,6H2,1,3-4H3/b8-5+/t9-/m1/s1.
What are the key properties of (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine?
(E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine has a molecular weight of 173.23 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine is sourced from PubChem (CID 134224603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).