N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline

C17H16F6NO3P — CID 11575500

IUPACN-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline
SMILESCOP(=O)(OC)C(Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F6NO3P/c1-26-28(25,27-2)15(11-3-5-12(6-4-11)16(18,19)20)24-14-9-7-13(8-10-14)17(21,22)23/h3-10,15,24H,1-2H3
InChIKeyNWYOLAXONZLNHJ-UHFFFAOYSA-N
MW427.28 g/mol
LogP6.32
Rot. Bonds6

About N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline

N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline (PubChem CID 11575500) has the molecular formula C17H16F6NO3P and a molecular weight of 427.28 g/mol. Its IUPAC name is N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline
PubChem CID11575500
Molecular FormulaC17H16F6NO3P
Molecular Weight427.28 g/mol
Exact Mass427.08
IUPAC NameN-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline
SMILESCOP(=O)(OC)C(Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F6NO3P/c1-26-28(25,27-2)15(11-3-5-12(6-4-11)16(18,19)20)24-14-9-7-13(8-10-14)17(21,22)23/h3-10,15,24H,1-2H3
InChIKeyNWYOLAXONZLNHJ-UHFFFAOYSA-N
XLogP6.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.28
LogP ≤ 56.32
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

N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 2067070
(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 46223762
ethyl (2S)-2-[4-[[(R)-diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40733853
4-chloro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 43104527
N-ethyl-2,2-dimethoxy-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 79492862
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid
CID 81077709
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
3,4-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 43107070
(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056
N-[1-dimethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 100927098
1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene
CID 15657440

Frequently Asked Questions

What is the IUPAC name of N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline (CID 11575500) is N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline is COP(=O)(OC)C(Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline?
The InChIKey is NWYOLAXONZLNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6NO3P/c1-26-28(25,27-2)15(11-3-5-12(6-4-11)16(18,19)20)24-14-9-7-13(8-10-14)17(21,22)23/h3-10,15,24H,1-2H3.
What are the key properties of N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline?
N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline has a molecular weight of 427.28 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 11575500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).