3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine

C29H38F3NO2 — CID 143069294

IUPAC3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine
SMILESC=C(C)CC(O)O.C=C(NC(CCc1c(C)ccc(C)c1C)=C(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N.C5H10O2/c1-15(2)23(14-13-22-17(4)8-7-16(3)18(22)5)28-19(6)20-9-11-21(12-10-20)24(25,26)27;1-4(2)3-5(6)7/h7-12,28H,6,13-14H2,1-5H3;5-7H,1,3H2,2H3
InChIKeyYXDOMDPZLHAZTD-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.38
Rot. Bonds8

About 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine

3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine (PubChem CID 143069294) has the molecular formula C29H38F3NO2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine.

Molecular Properties

Compound Name3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine
PubChem CID143069294
Molecular FormulaC29H38F3NO2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine
SMILESC=C(C)CC(O)O.C=C(NC(CCc1c(C)ccc(C)c1C)=C(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N.C5H10O2/c1-15(2)23(14-13-22-17(4)8-7-16(3)18(22)5)28-19(6)20-9-11-21(12-10-20)24(25,26)27;1-4(2)3-5(6)7/h7-12,28H,6,13-14H2,1-5H3;5-7H,1,3H2,2H3
InChIKeyYXDOMDPZLHAZTD-UHFFFAOYSA-N
XLogP7.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine?
The IUPAC name of 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine (CID 143069294) is 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine.
What is the SMILES notation for 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine?
The canonical SMILES for 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine is C=C(C)CC(O)O.C=C(NC(CCc1c(C)ccc(C)c1C)=C(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine?
The InChIKey is YXDOMDPZLHAZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N.C5H10O2/c1-15(2)23(14-13-22-17(4)8-7-16(3)18(22)5)28-19(6)20-9-11-21(12-10-20)24(25,26)27;1-4(2)3-5(6)7/h7-12,28H,6,13-14H2,1-5H3;5-7H,1,3H2,2H3.
What are the key properties of 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine?
3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine has a molecular weight of 489.62 g/mol, XLogP of 7.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-ene-1,1-diol;2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]-5-(2,3,6-trimethylphenyl)pent-2-en-3-amine is sourced from PubChem (CID 143069294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).