(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine

C13H22FNO — CID 142279471

IUPAC(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
SMILESC=C/C=C(/F)C(=C(C)C)C(CNC)OCC
InChIInChI=1S/C13H22FNO/c1-6-8-11(14)13(10(3)4)12(9-15-5)16-7-2/h6,8,12,15H,1,7,9H2,2-5H3/b11-8+
InChIKeyXBFZUMJYRBHQOD-DHZHZOJOSA-N
MW227.32 g/mol
LogP2.99
Rot. Bonds7

About (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine

(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine (PubChem CID 142279471) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
PubChem CID142279471
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC Name(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
SMILESC=C/C=C(/F)C(=C(C)C)C(CNC)OCC
InChIInChI=1S/C13H22FNO/c1-6-8-11(14)13(10(3)4)12(9-15-5)16-7-2/h6,8,12,15H,1,7,9H2,2-5H3/b11-8+
InChIKeyXBFZUMJYRBHQOD-DHZHZOJOSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.99
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

3-[3-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypyrrolidine
CID 70973198
2-(4,4-difluoropent-2-enoxy)-N-methylpropan-1-amine
CID 91089788
1-[4-[(E)-2-fluoro-3-methylpent-1-enyl]-5-methyl-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 129015871
4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine
CID 129313584
(Z,4E)-4-ethylidene-1-fluoro-3-methoxynon-5-en-2-amine
CID 129313612
(E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine
CID 134224603
(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
N-[[(6S)-4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]methyl]cyclobutanamine
CID 134224689
(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
11-Fluoro-3,3-dimethyl-2-oxa-5-azabicyclo[5.4.1]dodeca-7(12),8,10-triene
CID 134601219

Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine?
The IUPAC name of (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine (CID 142279471) is (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine.
What is the SMILES notation for (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine?
The canonical SMILES for (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine is C=C/C=C(/F)C(=C(C)C)C(CNC)OCC.
What is the InChIKey of (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine?
The InChIKey is XBFZUMJYRBHQOD-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H22FNO/c1-6-8-11(14)13(10(3)4)12(9-15-5)16-7-2/h6,8,12,15H,1,7,9H2,2-5H3/b11-8+.
What are the key properties of (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine?
(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine has a molecular weight of 227.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine is sourced from PubChem (CID 142279471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).