4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine

C14H20FNO — CID 89010067

IUPAC4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine
SMILESCC/C(=C\C=C(/C)F)C1=C(OC)C=C(N)CC1
InChIInChI=1S/C14H20FNO/c1-4-11(6-5-10(2)15)13-8-7-12(16)9-14(13)17-3/h5-6,9H,4,7-8,16H2,1-3H3/b10-5+,11-6+
InChIKeyXATFVIIMFUBGEG-YOYBCKCWSA-N
MW237.32 g/mol
LogP3.73
Rot. Bonds4

About 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine

4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine (PubChem CID 89010067) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine
PubChem CID89010067
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine
SMILESCC/C(=C\C=C(/C)F)C1=C(OC)C=C(N)CC1
InChIInChI=1S/C14H20FNO/c1-4-11(6-5-10(2)15)13-8-7-12(16)9-14(13)17-3/h5-6,9H,4,7-8,16H2,1-3H3/b10-5+,11-6+
InChIKeyXATFVIIMFUBGEG-YOYBCKCWSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine (CID 89010067) is 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine is CC/C(=C\C=C(/C)F)C1=C(OC)C=C(N)CC1.
What is the InChIKey of 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine?
The InChIKey is XATFVIIMFUBGEG-YOYBCKCWSA-N. The full InChI is InChI=1S/C14H20FNO/c1-4-11(6-5-10(2)15)13-8-7-12(16)9-14(13)17-3/h5-6,9H,4,7-8,16H2,1-3H3/b10-5+,11-6+.
What are the key properties of 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine?
4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine has a molecular weight of 237.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-6-fluorohepta-3,5-dien-3-yl]-3-methoxycyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89010067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).