N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline

C20H19FNO3P — CID 2067177

IUPACN-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline
SMILESCc1cccc(OP(=O)(Nc2ccc(F)cc2)Oc2cccc(C)c2)c1
InChIInChI=1S/C20H19FNO3P/c1-15-5-3-7-19(13-15)24-26(23,22-18-11-9-17(21)10-12-18)25-20-8-4-6-16(2)14-20/h3-14H,1-2H3,(H,22,23)
InChIKeyIYHHMPHFDQXTPV-UHFFFAOYSA-N
MW371.35 g/mol
LogP6.12
Rot. Bonds6

About N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline

N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline (PubChem CID 2067177) has the molecular formula C20H19FNO3P and a molecular weight of 371.35 g/mol. Its IUPAC name is N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline.

Molecular Properties

Compound NameN-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline
PubChem CID2067177
Molecular FormulaC20H19FNO3P
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline
SMILESCc1cccc(OP(=O)(Nc2ccc(F)cc2)Oc2cccc(C)c2)c1
InChIInChI=1S/C20H19FNO3P/c1-15-5-3-7-19(13-15)24-26(23,22-18-11-9-17(21)10-12-18)25-20-8-4-6-16(2)14-20/h3-14H,1-2H3,(H,22,23)
InChIKeyIYHHMPHFDQXTPV-UHFFFAOYSA-N
XLogP6.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diphenyl N-phenylphosphoramidate
CID 19708
1-Fluoro-4-{[methyl(phenylamino)phosphoryl]oxy}benzene
CID 752278
N-diphenoxyphosphoryl-2,3-dimethylaniline
CID 2313167
3,5-dimethylphenyl N-(2,4-dimethylphenyl)-P-methylphosphonamidoate
CID 752258
N-bis(2-fluorophenoxy)phosphoryl-2-methylaniline
CID 1618088
Bis(3-methylphenyl) benzylamidophosphate
CID 1619219
Bis(2-fluorophenyl) (2,3-dimethylphenyl)phosphoramidate
CID 1858616
N-bis(2-fluorophenoxy)phosphoryl-3,4-dimethylaniline
CID 1912719
N-bis(2-fluorophenoxy)phosphoryl-4-methylaniline
CID 2244588
4-methyl-N-[(4-methylanilino)-phenoxyphosphoryl]aniline
CID 2305212
2-fluoro-N-[methyl(phenoxy)phosphoryl]aniline
CID 2313145
Phosphorodiamidic acid, N,N'-diphenyl-, phenyl ester
CID 2305213

Frequently Asked Questions

What is the IUPAC name of N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline?
The IUPAC name of N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline (CID 2067177) is N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline.
What is the SMILES notation for N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline?
The canonical SMILES for N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline is Cc1cccc(OP(=O)(Nc2ccc(F)cc2)Oc2cccc(C)c2)c1.
What is the InChIKey of N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline?
The InChIKey is IYHHMPHFDQXTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FNO3P/c1-15-5-3-7-19(13-15)24-26(23,22-18-11-9-17(21)10-12-18)25-20-8-4-6-16(2)14-20/h3-14H,1-2H3,(H,22,23).
What are the key properties of N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline?
N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline has a molecular weight of 371.35 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(3-methylphenoxy)phosphoryl-4-fluoroaniline is sourced from PubChem (CID 2067177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).