(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol

C11H10BrF6O4P — CID 25033757

IUPAC(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrF6O4P/c12-8-3-1-7(2-4-8)9(19)23(20,21-5-10(13,14)15)22-6-11(16,17)18/h1-4,9,19H,5-6H2/t9-/m0/s1
InChIKeyHTPRKOZQJUDUNS-VIFPVBQESA-N
MW431.06 g/mol
LogP4.79
Rot. Bonds6

About (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol

(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol (PubChem CID 25033757) has the molecular formula C11H10BrF6O4P and a molecular weight of 431.06 g/mol. Its IUPAC name is (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol.

Molecular Properties

Compound Name(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol
PubChem CID25033757
Molecular FormulaC11H10BrF6O4P
Molecular Weight431.06 g/mol
Exact Mass429.94
IUPAC Name(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrF6O4P/c12-8-3-1-7(2-4-8)9(19)23(20,21-5-10(13,14)15)22-6-11(16,17)18/h1-4,9,19H,5-6H2/t9-/m0/s1
InChIKeyHTPRKOZQJUDUNS-VIFPVBQESA-N
XLogP4.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.06
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol?
The IUPAC name of (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol (CID 25033757) is (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol.
What is the SMILES notation for (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol?
The canonical SMILES for (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol is O=P(OCC(F)(F)F)(OCC(F)(F)F)[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol?
The InChIKey is HTPRKOZQJUDUNS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10BrF6O4P/c12-8-3-1-7(2-4-8)9(19)23(20,21-5-10(13,14)15)22-6-11(16,17)18/h1-4,9,19H,5-6H2/t9-/m0/s1.
What are the key properties of (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol?
(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol has a molecular weight of 431.06 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-bis(2,2,2-trifluoroethoxy)phosphoryl-(4-bromophenyl)methanol is sourced from PubChem (CID 25033757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).