N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline

C25H34F3N2O2P — CID 3770214

IUPACN-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline
SMILESCC1CCC(C(C)C)C(OP(=O)(Nc2cccc(C(F)(F)F)c2)c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C25H34F3N2O2P/c1-17(2)23-14-9-18(3)15-24(23)32-33(31,22-12-10-21(11-13-22)30(4)5)29-20-8-6-7-19(16-20)25(26,27)28/h6-8,10-13,16-18,23-24H,9,14-15H2,1-5H3,(H,29,31)
InChIKeyUBPSAZCRGIFMOO-UHFFFAOYSA-N
MW482.53 g/mol
LogP7.18
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline

N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline (PubChem CID 3770214) has the molecular formula C25H34F3N2O2P and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline
PubChem CID3770214
Molecular FormulaC25H34F3N2O2P
Molecular Weight482.53 g/mol
Exact Mass482.23
IUPAC NameN-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline
SMILESCC1CCC(C(C)C)C(OP(=O)(Nc2cccc(C(F)(F)F)c2)c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C25H34F3N2O2P/c1-17(2)23-14-9-18(3)15-24(23)32-33(31,22-12-10-21(11-13-22)30(4)5)29-20-8-6-7-19(16-20)25(26,27)28/h6-8,10-13,16-18,23-24H,9,14-15H2,1-5H3,(H,29,31)
InChIKeyUBPSAZCRGIFMOO-UHFFFAOYSA-N
XLogP7.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline (CID 3770214) is N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline is CC1CCC(C(C)C)C(OP(=O)(Nc2cccc(C(F)(F)F)c2)c2ccc(N(C)C)cc2)C1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline?
The InChIKey is UBPSAZCRGIFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N2O2P/c1-17(2)23-14-9-18(3)15-24(23)32-33(31,22-12-10-21(11-13-22)30(4)5)29-20-8-6-7-19(16-20)25(26,27)28/h6-8,10-13,16-18,23-24H,9,14-15H2,1-5H3,(H,29,31).
What are the key properties of N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline?
N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline has a molecular weight of 482.53 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 3770214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).