(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine

C26H27F6NO4P2 — CID 135031832

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
SMILESCCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6NO4P2/c1-4-36-39(35,37-5-2)24(3,19-16-20(25(27,28)29)18-21(17-19)26(30,31)32)33-38(34,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,4-5H2,1-3H3,(H,33,34)/t24-/m0/s1
InChIKeyVJCLEKXHTWXSOL-DEOSSOPVSA-N
MW593.44 g/mol
LogP7.68
Rot. Bonds10

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine (PubChem CID 135031832) has the molecular formula C26H27F6NO4P2 and a molecular weight of 593.44 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
PubChem CID135031832
Molecular FormulaC26H27F6NO4P2
Molecular Weight593.44 g/mol
Exact Mass593.13
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
SMILESCCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6NO4P2/c1-4-36-39(35,37-5-2)24(3,19-16-20(25(27,28)29)18-21(17-19)26(30,31)32)33-38(34,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,4-5H2,1-3H3,(H,33,34)/t24-/m0/s1
InChIKeyVJCLEKXHTWXSOL-DEOSSOPVSA-N
XLogP7.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.44
LogP ≤ 57.68
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 (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine (CID 135031832) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine is CCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine?
The InChIKey is VJCLEKXHTWXSOL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27F6NO4P2/c1-4-36-39(35,37-5-2)24(3,19-16-20(25(27,28)29)18-21(17-19)26(30,31)32)33-38(34,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-18H,4-5H2,1-3H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine has a molecular weight of 593.44 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine is sourced from PubChem (CID 135031832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).