9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine

C24H26F3NO3 — CID 44580293

IUPAC9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine
SMILESC=C(c1ccccc1)C1CCOC2(CCC(Nc3ccc(C(F)(F)F)cc3)CC2)OO1
InChIInChI=1S/C24H26F3NO3/c1-17(18-5-3-2-4-6-18)22-13-16-29-23(31-30-22)14-11-21(12-15-23)28-20-9-7-19(8-10-20)24(25,26)27/h2-10,21-22,28H,1,11-16H2
InChIKeyGMJSIMMTOUTTGU-UHFFFAOYSA-N
MW433.47 g/mol
LogP6.21
Rot. Bonds4

About 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine

9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine (PubChem CID 44580293) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine.

Molecular Properties

Compound Name9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine
PubChem CID44580293
Molecular FormulaC24H26F3NO3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine
SMILESC=C(c1ccccc1)C1CCOC2(CCC(Nc3ccc(C(F)(F)F)cc3)CC2)OO1
InChIInChI=1S/C24H26F3NO3/c1-17(18-5-3-2-4-6-18)22-13-16-29-23(31-30-22)14-11-21(12-15-23)28-20-9-7-19(8-10-20)24(25,26)27/h2-10,21-22,28H,1,11-16H2
InChIKeyGMJSIMMTOUTTGU-UHFFFAOYSA-N
XLogP6.21
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-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

Frequently Asked Questions

What is the IUPAC name of 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine?
The IUPAC name of 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine (CID 44580293) is 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine.
What is the SMILES notation for 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine?
The canonical SMILES for 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine is C=C(c1ccccc1)C1CCOC2(CCC(Nc3ccc(C(F)(F)F)cc3)CC2)OO1.
What is the InChIKey of 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine?
The InChIKey is GMJSIMMTOUTTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-17(18-5-3-2-4-6-18)22-13-16-29-23(31-30-22)14-11-21(12-15-23)28-20-9-7-19(8-10-20)24(25,26)27/h2-10,21-22,28H,1,11-16H2.
What are the key properties of 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine?
9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine has a molecular weight of 433.47 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine is sourced from PubChem (CID 44580293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).