(2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine

C22H20BrF3NOP — CID 102386712

IUPAC(2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine
SMILESCC[C@@](NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H20BrF3NOP/c1-2-21(22(24,25)26,17-13-15-18(23)16-14-17)27-29(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyYPPHLMJBLAAZJV-OAQYLSRUSA-N
MW482.28 g/mol
LogP6.14
Rot. Bonds6

About (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine

(2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine (PubChem CID 102386712) has the molecular formula C22H20BrF3NOP and a molecular weight of 482.28 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine
PubChem CID102386712
Molecular FormulaC22H20BrF3NOP
Molecular Weight482.28 g/mol
Exact Mass481.04
IUPAC Name(2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine
SMILESCC[C@@](NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H20BrF3NOP/c1-2-21(22(24,25)26,17-13-15-18(23)16-14-17)27-29(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,27,28)/t21-/m1/s1
InChIKeyYPPHLMJBLAAZJV-OAQYLSRUSA-N
XLogP6.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.28
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine?
The IUPAC name of (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine (CID 102386712) is (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine?
The canonical SMILES for (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine is CC[C@@](NP(=O)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine?
The InChIKey is YPPHLMJBLAAZJV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20BrF3NOP/c1-2-21(22(24,25)26,17-13-15-18(23)16-14-17)27-29(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,27,28)/t21-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine?
(2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine has a molecular weight of 482.28 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-N-diphenylphosphoryl-1,1,1-trifluorobutan-2-amine is sourced from PubChem (CID 102386712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).