N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline

C21H17F5NO2P — CID 5112991

IUPACN-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
SMILESCCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H17F5NO2P/c1-2-29-30(28,20-18(25)16(23)15(22)17(24)19(20)26)21(13-9-5-3-6-10-13)27-14-11-7-4-8-12-14/h3-12,21,27H,2H2,1H3
InChIKeySOJKJWFQCFBEPQ-UHFFFAOYSA-N
MW441.34 g/mol
LogP6.13
Rot. Bonds7

About N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline

N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline (PubChem CID 5112991) has the molecular formula C21H17F5NO2P and a molecular weight of 441.34 g/mol. Its IUPAC name is N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline.

Molecular Properties

Compound NameN-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
PubChem CID5112991
Molecular FormulaC21H17F5NO2P
Molecular Weight441.34 g/mol
Exact Mass441.09
IUPAC NameN-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
SMILESCCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H17F5NO2P/c1-2-29-30(28,20-18(25)16(23)15(22)17(24)19(20)26)21(13-9-5-3-6-10-13)27-14-11-7-4-8-12-14/h3-12,21,27H,2H2,1H3
InChIKeySOJKJWFQCFBEPQ-UHFFFAOYSA-N
XLogP6.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
N-[[methyl(2-methylpropoxy)phosphoryl]-phenylmethyl]aniline
CID 3573903
ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid
CID 139059162
N-[[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-phenylmethyl]naphthalen-2-amine
CID 23746527
N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline
CID 4299558
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976

Frequently Asked Questions

What is the IUPAC name of N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline?
The IUPAC name of N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline (CID 5112991) is N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline.
What is the SMILES notation for N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline?
The canonical SMILES for N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline is CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline?
The InChIKey is SOJKJWFQCFBEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5NO2P/c1-2-29-30(28,20-18(25)16(23)15(22)17(24)19(20)26)21(13-9-5-3-6-10-13)27-14-11-7-4-8-12-14/h3-12,21,27H,2H2,1H3.
What are the key properties of N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline?
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline has a molecular weight of 441.34 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline is sourced from PubChem (CID 5112991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).