1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol

C23H27BrF6O — CID 88953542

IUPAC1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol
SMILESC=C(C1CCC(CCC)CC1)C(O)c1cc2c(cc1Br)CC(C(F)(F)F)(C(F)(F)F)C2
InChIInChI=1S/C23H27BrF6O/c1-3-4-14-5-7-15(8-6-14)13(2)20(31)18-9-16-11-21(22(25,26)27,23(28,29)30)12-17(16)10-19(18)24/h9-10,14-15,20,31H,2-8,11-12H2,1H3
InChIKeyFEPHVIIOJTZWHE-UHFFFAOYSA-N
MW513.36 g/mol
LogP7.85
Rot. Bonds5

About 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol

1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol (PubChem CID 88953542) has the molecular formula C23H27BrF6O and a molecular weight of 513.36 g/mol. Its IUPAC name is 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol
PubChem CID88953542
Molecular FormulaC23H27BrF6O
Molecular Weight513.36 g/mol
Exact Mass512.11
IUPAC Name1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol
SMILESC=C(C1CCC(CCC)CC1)C(O)c1cc2c(cc1Br)CC(C(F)(F)F)(C(F)(F)F)C2
InChIInChI=1S/C23H27BrF6O/c1-3-4-14-5-7-15(8-6-14)13(2)20(31)18-9-16-11-21(22(25,26)27,23(28,29)30)12-17(16)10-19(18)24/h9-10,14-15,20,31H,2-8,11-12H2,1H3
InChIKeyFEPHVIIOJTZWHE-UHFFFAOYSA-N
XLogP7.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.36
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The IUPAC name of 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol (CID 88953542) is 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol.
What is the SMILES notation for 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The canonical SMILES for 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol is C=C(C1CCC(CCC)CC1)C(O)c1cc2c(cc1Br)CC(C(F)(F)F)(C(F)(F)F)C2.
What is the InChIKey of 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The InChIKey is FEPHVIIOJTZWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrF6O/c1-3-4-14-5-7-15(8-6-14)13(2)20(31)18-9-16-11-21(22(25,26)27,23(28,29)30)12-17(16)10-19(18)24/h9-10,14-15,20,31H,2-8,11-12H2,1H3.
What are the key properties of 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol?
1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol has a molecular weight of 513.36 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2,2-bis(trifluoromethyl)-1,3-dihydroinden-5-yl]-2-(4-propylcyclohexyl)prop-2-en-1-ol is sourced from PubChem (CID 88953542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).