trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine

C38H24F24N2O2P2 — CID 101411688

About trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine (PubChem CID 101411688) has the molecular formula C38H24F24N2O2P2 and a molecular weight of 1058.52 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine
• PubChem CID: 101411688
• Molecular Formula: C38H24F24N2O2P2
• Molecular Weight: 1058.52 g/mol
• Exact Mass: 1058.09
• IUPAC Name: trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine
• SMILES: O=P(N[C@@H]1CCCC[C@H]1NP(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C38H24F24N2O2P2/c39-31(40,41)17-5-18(32(42,43)44)10-25(9-17)67(65,26-11-19(33(45,46)47)6-20(12-26)34(48,49)50)63-29-3-1-2-4-30(29)64-68(66,27-13-21(35(51,52)53)7-22(14-27)36(54,55)56)28-15-23(37(57,58)59)8-24(16-28)38(60,61)62/h5-16,29-30H,1-4H2,(H,63,65)(H,64,66)/t29-,30-/m1/s1
• InChIKey: UUPOBUDBQJAXSC-LOYHVIPDSA-N
• XLogP: 13.49
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.52
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine?

The IUPAC name of trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine (CID 101411688) is trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine.

What is the SMILES notation for trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine?

The canonical SMILES for trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine is O=P(N[C@@H]1CCCC[C@H]1NP(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine?

The InChIKey is UUPOBUDBQJAXSC-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H24F24N2O2P2/c39-31(40,41)17-5-18(32(42,43)44)10-25(9-17)67(65,26-11-19(33(45,46)47)6-20(12-26)34(48,49)50)63-29-3-1-2-4-30(29)64-68(66,27-13-21(35(51,52)53)7-22(14-27)36(54,55)56)28-15-23(37(57,58)59)8-24(16-28)38(60,61)62/h5-16,29-30H,1-4H2,(H,63,65)(H,64,66)/t29-,30-/m1/s1.

What are the key properties of trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine?

trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine has a molecular weight of 1058.52 g/mol, XLogP of 13.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine is sourced from PubChem (CID 101411688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).