3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine

C17H23F2N — CID 134406911

IUPAC3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine
SMILESC/C=C\C(=C\C(=C/C)NC1C=C(F)C=C(F)C1)C(C)C
InChIInChI=1S/C17H23F2N/c1-5-7-13(12(3)4)8-16(6-2)20-17-10-14(18)9-15(19)11-17/h5-10,12,17,20H,11H2,1-4H3/b7-5-,13-8-,16-6-
InChIKeyWJSGPLPNINDYAG-LCOLUASCSA-N
MW279.37 g/mol
LogP5.12
Rot. Bonds5

About 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine

3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 134406911) has the molecular formula C17H23F2N and a molecular weight of 279.37 g/mol. Its IUPAC name is 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine
PubChem CID134406911
Molecular FormulaC17H23F2N
Molecular Weight279.37 g/mol
Exact Mass279.18
IUPAC Name3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine
SMILESC/C=C\C(=C\C(=C/C)NC1C=C(F)C=C(F)C1)C(C)C
InChIInChI=1S/C17H23F2N/c1-5-7-13(12(3)4)8-16(6-2)20-17-10-14(18)9-15(19)11-17/h5-10,12,17,20H,11H2,1-4H3/b7-5-,13-8-,16-6-
InChIKeyWJSGPLPNINDYAG-LCOLUASCSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.37
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine (CID 134406911) is 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine is C/C=C\C(=C\C(=C/C)NC1C=C(F)C=C(F)C1)C(C)C.
What is the InChIKey of 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine?
The InChIKey is WJSGPLPNINDYAG-LCOLUASCSA-N. The full InChI is InChI=1S/C17H23F2N/c1-5-7-13(12(3)4)8-16(6-2)20-17-10-14(18)9-15(19)11-17/h5-10,12,17,20H,11H2,1-4H3/b7-5-,13-8-,16-6-.
What are the key properties of 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine?
3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 279.37 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(2E,4E,6Z)-5-propan-2-ylocta-2,4,6-trien-3-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 134406911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).