butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene

C45H75F3N2O2 — CID 143279977

IUPACbutane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene
SMILESC=C(C)/C(C)=C\C(C)=C/C.CC1CCN(C2CCC(c3ccccc3)CC2)CC1.CCCC.CCCC.CNCC(F)(F)F.Cc1c(C)c(=O)c1=O
InChIInChI=1S/C18H27N.C10H16.C6H6O2.2C4H10.C3H6F3N/c1-15-11-13-19(14-12-15)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-6-9(4)7-10(5)8(2)3;1-3-4(2)6(8)5(3)7;2*1-3-4-2;1-7-2-3(4,5)6/h2-6,15,17-18H,7-14H2,1H3;6-7H,2H2,1,3-5H3;1-2H3;2*3-4H2,1-2H3;7H,2H2,1H3/b;9-6-,10-7-;;;;
InChIKeyGAHXXNGSZRSFHP-FVQQEXAMSA-N
MW733.10 g/mol
LogP12.20
Rot. Bonds7

About butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene

butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene (PubChem CID 143279977) has the molecular formula C45H75F3N2O2 and a molecular weight of 733.10 g/mol. Its IUPAC name is butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene.

Molecular Properties

Compound Namebutane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene
PubChem CID143279977
Molecular FormulaC45H75F3N2O2
Molecular Weight733.10 g/mol
Exact Mass732.58
IUPAC Namebutane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene
SMILESC=C(C)/C(C)=C\C(C)=C/C.CC1CCN(C2CCC(c3ccccc3)CC2)CC1.CCCC.CCCC.CNCC(F)(F)F.Cc1c(C)c(=O)c1=O
InChIInChI=1S/C18H27N.C10H16.C6H6O2.2C4H10.C3H6F3N/c1-15-11-13-19(14-12-15)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-6-9(4)7-10(5)8(2)3;1-3-4(2)6(8)5(3)7;2*1-3-4-2;1-7-2-3(4,5)6/h2-6,15,17-18H,7-14H2,1H3;6-7H,2H2,1,3-5H3;1-2H3;2*3-4H2,1-2H3;7H,2H2,1H3/b;9-6-,10-7-;;;;
InChIKeyGAHXXNGSZRSFHP-FVQQEXAMSA-N
XLogP12.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.10
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene 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 butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene?
The IUPAC name of butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene (CID 143279977) is butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene.
What is the SMILES notation for butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene?
The canonical SMILES for butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene is C=C(C)/C(C)=C\C(C)=C/C.CC1CCN(C2CCC(c3ccccc3)CC2)CC1.CCCC.CCCC.CNCC(F)(F)F.Cc1c(C)c(=O)c1=O.
What is the InChIKey of butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene?
The InChIKey is GAHXXNGSZRSFHP-FVQQEXAMSA-N. The full InChI is InChI=1S/C18H27N.C10H16.C6H6O2.2C4H10.C3H6F3N/c1-15-11-13-19(14-12-15)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-6-9(4)7-10(5)8(2)3;1-3-4(2)6(8)5(3)7;2*1-3-4-2;1-7-2-3(4,5)6/h2-6,15,17-18H,7-14H2,1H3;6-7H,2H2,1,3-5H3;1-2H3;2*3-4H2,1-2H3;7H,2H2,1H3/b;9-6-,10-7-;;;;.
What are the key properties of butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene?
butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene has a molecular weight of 733.10 g/mol, XLogP of 12.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene is sourced from PubChem (CID 143279977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).