(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'}

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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).