(1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine

C32H31F2NP2 — CID 163813120

IUPAC(1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine
SMILESC[C@@H]([C@@H]1CCC=C1P(c1ccccc1)c1ccccc1)N(C)P(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H31F2NP2/c1-24(35(2)37(29-20-16-25(33)17-21-29)30-22-18-26(34)19-23-30)31-14-9-15-32(31)36(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-24,31H,9,14H2,1-2H3/t24-,31-/m0/s1
InChIKeyNOZTVYXTLXJXOX-DLLPINGYSA-N
MW529.55 g/mol
LogP7.06
Rot. Bonds8

About (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine

(1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine (PubChem CID 163813120) has the molecular formula C32H31F2NP2 and a molecular weight of 529.55 g/mol. Its IUPAC name is (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine
PubChem CID163813120
Molecular FormulaC32H31F2NP2
Molecular Weight529.55 g/mol
Exact Mass529.19
IUPAC Name(1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine
SMILESC[C@@H]([C@@H]1CCC=C1P(c1ccccc1)c1ccccc1)N(C)P(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H31F2NP2/c1-24(35(2)37(29-20-16-25(33)17-21-29)30-22-18-26(34)19-23-30)31-14-9-15-32(31)36(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-24,31H,9,14H2,1-2H3/t24-,31-/m0/s1
InChIKeyNOZTVYXTLXJXOX-DLLPINGYSA-N
XLogP7.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 57.06
H-Bond Donors ≤ 50
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 (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine?
The IUPAC name of (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine (CID 163813120) is (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine.
What is the SMILES notation for (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine?
The canonical SMILES for (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine is C[C@@H]([C@@H]1CCC=C1P(c1ccccc1)c1ccccc1)N(C)P(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine?
The InChIKey is NOZTVYXTLXJXOX-DLLPINGYSA-N. The full InChI is InChI=1S/C32H31F2NP2/c1-24(35(2)37(29-20-16-25(33)17-21-29)30-22-18-26(34)19-23-30)31-14-9-15-32(31)36(27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-24,31H,9,14H2,1-2H3/t24-,31-/m0/s1.
What are the key properties of (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine?
(1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine has a molecular weight of 529.55 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-bis(4-fluorophenyl)phosphanyl-1-[(1S)-2-diphenylphosphanylcyclopent-2-en-1-yl]-N-methylethanamine is sourced from PubChem (CID 163813120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).