N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline

C16H17F3NO2P — CID 781151

IUPACN-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline
SMILESCc1cc(C)cc(OP(C)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H17F3NO2P/c1-11-7-12(2)9-15(8-11)22-23(3,21)20-14-6-4-5-13(10-14)16(17,18)19/h4-10H,1-3H3,(H,20,21)
InChIKeyDMJHGQQLPRBRLM-UHFFFAOYSA-N
MW343.29 g/mol
LogP5.64
Rot. Bonds4

About N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline

N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline (PubChem CID 781151) has the molecular formula C16H17F3NO2P and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline
PubChem CID781151
Molecular FormulaC16H17F3NO2P
Molecular Weight343.29 g/mol
Exact Mass343.09
IUPAC NameN-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline
SMILESCc1cc(C)cc(OP(C)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H17F3NO2P/c1-11-7-12(2)9-15(8-11)22-23(3,21)20-14-6-4-5-13(10-14)16(17,18)19/h4-10H,1-3H3,(H,20,21)
InChIKeyDMJHGQQLPRBRLM-UHFFFAOYSA-N
XLogP5.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.29
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline (CID 781151) is N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline is Cc1cc(C)cc(OP(C)(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline?
The InChIKey is DMJHGQQLPRBRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3NO2P/c1-11-7-12(2)9-15(8-11)22-23(3,21)20-14-6-4-5-13(10-14)16(17,18)19/h4-10H,1-3H3,(H,20,21).
What are the key properties of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline?
N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline has a molecular weight of 343.29 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenoxy)-methylphosphoryl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 781151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).