(4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine

C16H26FNO2 — CID 129313626

IUPAC(4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine
SMILESC=C/C=C(\C=C/CC1CCOCC1)C(OC)C(N)CF
InChIInChI=1S/C16H26FNO2/c1-3-5-14(16(19-2)15(18)12-17)7-4-6-13-8-10-20-11-9-13/h3-5,7,13,15-16H,1,6,8-12,18H2,2H3/b7-4-,14-5+
InChIKeyPSGCNNAGWBKNOK-YBHKWXTDSA-N
MW283.39 g/mol
LogP2.78
Rot. Bonds8

About (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine

(4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine (PubChem CID 129313626) has the molecular formula C16H26FNO2 and a molecular weight of 283.39 g/mol. Its IUPAC name is (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine.

Molecular Properties

Compound Name(4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine
PubChem CID129313626
Molecular FormulaC16H26FNO2
Molecular Weight283.39 g/mol
Exact Mass283.19
IUPAC Name(4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine
SMILESC=C/C=C(\C=C/CC1CCOCC1)C(OC)C(N)CF
InChIInChI=1S/C16H26FNO2/c1-3-5-14(16(19-2)15(18)12-17)7-4-6-13-8-10-20-11-9-13/h3-5,7,13,15-16H,1,6,8-12,18H2,2H3/b7-4-,14-5+
InChIKeyPSGCNNAGWBKNOK-YBHKWXTDSA-N
XLogP2.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine with MolForge

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Related Compounds

(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)oct-5-en-2-amine
CID 129313091
(Z,4E)-4-ethylidene-1-fluoro-3-methoxynon-5-en-2-amine
CID 129313612
1-[4-Ethyl-3-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 144367146
1-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-1-methoxypropan-2-amine
CID 145467293
1-[[7-(difluoromethyl)-5H-chromen-8-yl]oxy]-4-methylpentan-2-amine
CID 151924492
(Z,4E)-1-fluoro-3-methoxy-7-methyl-4-prop-2-enylidenenon-5-en-2-amine
CID 143418433
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine
CID 143418464
3-[(4-Methylcyclohexa-1,5-dien-1-yl)methoxy]oxan-4-amine
CID 123766424
(1S)-1-[5-methyl-4-[(Z)-3-methylpent-1-enyl]-3,6-dihydro-2H-pyran-6-yl]ethanamine
CID 129016069
(Z,4E)-1-fluoro-3-methoxy-7-methyl-4-prop-2-enylidenenon-5-en-2-amine;N-methoxymethanamine
CID 143418432
(Z,4E)-4-ethylidene-1-fluoro-3-methoxy-7-(oxan-4-ylmethylsulfanyl)hept-5-en-2-amine;propane
CID 143418463
ethane;(5Z)-4-methyl-6-methylidene-5-prop-2-enylideneoxan-3-amine;propane
CID 144829817

Frequently Asked Questions

What is the IUPAC name of (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine?
The IUPAC name of (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine (CID 129313626) is (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine.
What is the SMILES notation for (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine?
The canonical SMILES for (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine is C=C/C=C(\C=C/CC1CCOCC1)C(OC)C(N)CF.
What is the InChIKey of (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine?
The InChIKey is PSGCNNAGWBKNOK-YBHKWXTDSA-N. The full InChI is InChI=1S/C16H26FNO2/c1-3-5-14(16(19-2)15(18)12-17)7-4-6-13-8-10-20-11-9-13/h3-5,7,13,15-16H,1,6,8-12,18H2,2H3/b7-4-,14-5+.
What are the key properties of (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine?
(4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine has a molecular weight of 283.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-fluoro-3-methoxy-4-[(Z)-3-(oxan-4-yl)prop-1-enyl]hepta-4,6-dien-2-amine is sourced from PubChem (CID 129313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).