4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline

C27H33F4NO — CID 178040895

IUPAC4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(OC1=C(C)CCCC1Nc1ccc(F)cc1)=C(C)C
InChIInChI=1S/C27H33F4NO/c1-6-9-20(17-21(10-7-2)27(29,30)31)25(18(3)4)33-26-19(5)11-8-12-24(26)32-23-15-13-22(28)14-16-23/h6,9-10,13-17,24,32H,7-8,11-12H2,1-5H3/b9-6-,20-17+,21-10-
InChIKeyYLRQGQAPUJPEGV-OCAKYZDNSA-N
MW463.56 g/mol
LogP8.78
Rot. Bonds8

About 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline

4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline (PubChem CID 178040895) has the molecular formula C27H33F4NO and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline
PubChem CID178040895
Molecular FormulaC27H33F4NO
Molecular Weight463.56 g/mol
Exact Mass463.25
IUPAC Name4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(OC1=C(C)CCCC1Nc1ccc(F)cc1)=C(C)C
InChIInChI=1S/C27H33F4NO/c1-6-9-20(17-21(10-7-2)27(29,30)31)25(18(3)4)33-26-19(5)11-8-12-24(26)32-23-15-13-22(28)14-16-23/h6,9-10,13-17,24,32H,7-8,11-12H2,1-5H3/b9-6-,20-17+,21-10-
InChIKeyYLRQGQAPUJPEGV-OCAKYZDNSA-N
XLogP8.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline 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 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline?
The IUPAC name of 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline (CID 178040895) is 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline.
What is the SMILES notation for 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline?
The canonical SMILES for 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(OC1=C(C)CCCC1Nc1ccc(F)cc1)=C(C)C.
What is the InChIKey of 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline?
The InChIKey is YLRQGQAPUJPEGV-OCAKYZDNSA-N. The full InChI is InChI=1S/C27H33F4NO/c1-6-9-20(17-21(10-7-2)27(29,30)31)25(18(3)4)33-26-19(5)11-8-12-24(26)32-23-15-13-22(28)14-16-23/h6,9-10,13-17,24,32H,7-8,11-12H2,1-5H3/b9-6-,20-17+,21-10-.
What are the key properties of 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline?
4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline has a molecular weight of 463.56 g/mol, XLogP of 8.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-2-[(4E,6Z)-2-methyl-4-[(Z)-prop-1-enyl]-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]oxycyclohex-2-en-1-yl]aniline is sourced from PubChem (CID 178040895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).