N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine

C29H27F3NO3P — CID 102518499

IUPACN-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)C(NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F3NO3P/c30-29(31,32)27-18-16-26(17-19-27)28(33-20-23-10-4-1-5-11-23)37(34,35-21-24-12-6-2-7-13-24)36-22-25-14-8-3-9-15-25/h1-19,28,33H,20-22H2
InChIKeyIQIWAQXAXYTXLF-UHFFFAOYSA-N
MW525.51 g/mol
LogP8.12
Rot. Bonds11

About N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine

N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 102518499) has the molecular formula C29H27F3NO3P and a molecular weight of 525.51 g/mol. Its IUPAC name is N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID102518499
Molecular FormulaC29H27F3NO3P
Molecular Weight525.51 g/mol
Exact Mass525.17
IUPAC NameN-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)C(NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F3NO3P/c30-29(31,32)27-18-16-26(17-19-27)28(33-20-23-10-4-1-5-11-23)37(34,35-21-24-12-6-2-7-13-24)36-22-25-14-8-3-9-15-25/h1-19,28,33H,20-22H2
InChIKeyIQIWAQXAXYTXLF-UHFFFAOYSA-N
XLogP8.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, [phenyl[(phenylmethyl)amino]methyl]-, diphenyl ester
CID 2876041
1-phenyl-N-[phenyl(phenylmethoxy)phosphoryl]methanamine
CID 143869057
N-benzyl-N-bis(phenylmethoxy)phosphorylethanamine
CID 134907355
N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-phenylmethanamine
CID 135004441
benzyl-[(R)-diphenoxyphosphoryl-(4-fluorophenyl)methyl]azanium
CID 1933687
(1R)-N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine
CID 1933688
benzyl-[(S)-diphenoxyphosphoryl-(4-fluorophenyl)methyl]azanium
CID 1933689
(1S)-N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine
CID 1933690
Diphenyl ((benzylamino)(4-fluorophenyl)methyl)phosphonate
CID 3777301
[(2S,3S,5S,6R)-2-oxo-3,5,6-triphenyl-1,4,2lambda5-oxazaphosphinan-2-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 11598890
(S)-[(3S,5S,6R)-2-oxo-3,5,6-triphenyl-1,4,2lambda5-oxazaphosphinan-2-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 101771869
(R)-[(3R,5R,6S)-2-oxo-3,5,6-triphenyl-1,4,2lambda5-oxazaphosphinan-2-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 101771870

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine (CID 102518499) is N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine is O=P(OCc1ccccc1)(OCc1ccccc1)C(NCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is IQIWAQXAXYTXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3NO3P/c30-29(31,32)27-18-16-26(17-19-27)28(33-20-23-10-4-1-5-11-23)37(34,35-21-24-12-6-2-7-13-24)36-22-25-14-8-3-9-15-25/h1-19,28,33H,20-22H2.
What are the key properties of N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine?
N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 525.51 g/mol, XLogP of 8.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-bis(phenylmethoxy)phosphoryl-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 102518499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).