(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane

C17H11BrF6O2 — CID 15497778

IUPAC(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane
SMILESFC(F)(F)c1cc([C@H]2COC(c3ccc(Br)cc3)O2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11BrF6O2/c18-13-3-1-9(2-4-13)15-25-8-14(26-15)10-5-11(16(19,20)21)7-12(6-10)17(22,23)24/h1-7,14-15H,8H2/t14-,15?/m1/s1
InChIKeyAZJZBXKAVWAURJ-GICMACPYSA-N
MW441.17 g/mol
LogP6.27
Rot. Bonds2

About (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane

(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane (PubChem CID 15497778) has the molecular formula C17H11BrF6O2 and a molecular weight of 441.17 g/mol. Its IUPAC name is (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane
PubChem CID15497778
Molecular FormulaC17H11BrF6O2
Molecular Weight441.17 g/mol
Exact Mass439.98
IUPAC Name(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane
SMILESFC(F)(F)c1cc([C@H]2COC(c3ccc(Br)cc3)O2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11BrF6O2/c18-13-3-1-9(2-4-13)15-25-8-14(26-15)10-5-11(16(19,20)21)7-12(6-10)17(22,23)24/h1-7,14-15H,8H2/t14-,15?/m1/s1
InChIKeyAZJZBXKAVWAURJ-GICMACPYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.17
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane?
The IUPAC name of (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane (CID 15497778) is (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane?
The canonical SMILES for (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane is FC(F)(F)c1cc([C@H]2COC(c3ccc(Br)cc3)O2)cc(C(F)(F)F)c1.
What is the InChIKey of (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane?
The InChIKey is AZJZBXKAVWAURJ-GICMACPYSA-N. The full InChI is InChI=1S/C17H11BrF6O2/c18-13-3-1-9(2-4-13)15-25-8-14(26-15)10-5-11(16(19,20)21)7-12(6-10)17(22,23)24/h1-7,14-15H,8H2/t14-,15?/m1/s1.
What are the key properties of (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane?
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane has a molecular weight of 441.17 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-dioxolane is sourced from PubChem (CID 15497778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).