(3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine

C25H40F2N2 — CID 171102725

IUPAC(3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine
SMILESC=C(C)C(F)(F)C(/C=N/C(=C/C)CCC[C@@H]1CCCCC2(CC1)CC2)=C(/N)CC
InChIInChI=1S/C25H40F2N2/c1-5-21(29-18-22(23(28)6-2)25(26,27)19(3)4)12-9-11-20-10-7-8-14-24(15-13-20)16-17-24/h5,18,20H,3,6-17,28H2,1-2,4H3/b21-5+,23-22+,29-18+/t20-/m0/s1
InChIKeyUABBDPOXXOHVLO-QUJAMDIVSA-N
MW406.61 g/mol
LogP7.72
Rot. Bonds9

About (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine

(3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine (PubChem CID 171102725) has the molecular formula C25H40F2N2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine.

Molecular Properties

Compound Name(3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine
PubChem CID171102725
Molecular FormulaC25H40F2N2
Molecular Weight406.61 g/mol
Exact Mass406.32
IUPAC Name(3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine
SMILESC=C(C)C(F)(F)C(/C=N/C(=C/C)CCC[C@@H]1CCCCC2(CC1)CC2)=C(/N)CC
InChIInChI=1S/C25H40F2N2/c1-5-21(29-18-22(23(28)6-2)25(26,27)19(3)4)12-9-11-20-10-7-8-14-24(15-13-20)16-17-24/h5,18,20H,3,6-17,28H2,1-2,4H3/b21-5+,23-22+,29-18+/t20-/m0/s1
InChIKeyUABBDPOXXOHVLO-QUJAMDIVSA-N
XLogP7.72
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine
CID 171493089
(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
CID 171493188

Frequently Asked Questions

What is the IUPAC name of (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine?
The IUPAC name of (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine (CID 171102725) is (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine.
What is the SMILES notation for (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine?
The canonical SMILES for (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine is C=C(C)C(F)(F)C(/C=N/C(=C/C)CCC[C@@H]1CCCCC2(CC1)CC2)=C(/N)CC.
What is the InChIKey of (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine?
The InChIKey is UABBDPOXXOHVLO-QUJAMDIVSA-N. The full InChI is InChI=1S/C25H40F2N2/c1-5-21(29-18-22(23(28)6-2)25(26,27)19(3)4)12-9-11-20-10-7-8-14-24(15-13-20)16-17-24/h5,18,20H,3,6-17,28H2,1-2,4H3/b21-5+,23-22+,29-18+/t20-/m0/s1.
What are the key properties of (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine?
(3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine has a molecular weight of 406.61 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine is sourced from PubChem (CID 171102725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).