(1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine

C27H20F12NO2P — CID 164678434

IUPAC(1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine
SMILESC[C@@H](NCP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12)c1ccccc1
InChIInChI=1S/C27H20F12NO2P/c1-16(17-9-3-2-4-10-17)40-15-43(20-13-7-5-11-18(20)22(41-43,24(28,29)30)25(31,32)33)21-14-8-6-12-19(21)23(42-43,26(34,35)36)27(37,38)39/h2-14,16,40H,15H2,1H3/t16-/m1/s1
InChIKeyAGSQAGMQQMRAMQ-MRXNPFEDSA-N
MW649.41 g/mol
LogP8.03
Rot. Bonds4

About (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine

(1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine (PubChem CID 164678434) has the molecular formula C27H20F12NO2P and a molecular weight of 649.41 g/mol. Its IUPAC name is (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine
PubChem CID164678434
Molecular FormulaC27H20F12NO2P
Molecular Weight649.41 g/mol
Exact Mass649.10
IUPAC Name(1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine
SMILESC[C@@H](NCP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12)c1ccccc1
InChIInChI=1S/C27H20F12NO2P/c1-16(17-9-3-2-4-10-17)40-15-43(20-13-7-5-11-18(20)22(41-43,24(28,29)30)25(31,32)33)21-14-8-6-12-19(21)23(42-43,26(34,35)36)27(37,38)39/h2-14,16,40H,15H2,1H3/t16-/m1/s1
InChIKeyAGSQAGMQQMRAMQ-MRXNPFEDSA-N
XLogP8.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.41
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine (CID 164678434) is (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine is C[C@@H](NCP12(OC(C(F)(F)F)(C(F)(F)F)c3ccccc31)OC(C(F)(F)F)(C(F)(F)F)c1ccccc12)c1ccccc1.
What is the InChIKey of (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine?
The InChIKey is AGSQAGMQQMRAMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H20F12NO2P/c1-16(17-9-3-2-4-10-17)40-15-43(20-13-7-5-11-18(20)22(41-43,24(28,29)30)25(31,32)33)21-14-8-6-12-19(21)23(42-43,26(34,35)36)27(37,38)39/h2-14,16,40H,15H2,1H3/t16-/m1/s1.
What are the key properties of (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine?
(1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine has a molecular weight of 649.41 g/mol, XLogP of 8.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenyl-N-[[3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]-1-yl]methyl]ethanamine is sourced from PubChem (CID 164678434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).