(E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine

C28H31F3NOP — CID 44592591

IUPAC(E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine
SMILESCCC/C=C(\CCC)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3NOP/c1-3-5-13-22(12-4-2)27(23-18-20-24(21-19-23)28(29,30)31)32-34(33,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,13-21,27H,3-5,12H2,1-2H3,(H,32,33)/b22-13+/t27-/m1/s1
InChIKeyYEAAJSCMMJDKLF-DLABQZEESA-N
MW485.53 g/mol
LogP7.79
Rot. Bonds10

About (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine

(E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine (PubChem CID 44592591) has the molecular formula C28H31F3NOP and a molecular weight of 485.53 g/mol. Its IUPAC name is (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine.

Molecular Properties

Compound Name(E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine
PubChem CID44592591
Molecular FormulaC28H31F3NOP
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name(E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine
SMILESCCC/C=C(\CCC)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3NOP/c1-3-5-13-22(12-4-2)27(23-18-20-24(21-19-23)28(29,30)31)32-34(33,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,13-21,27H,3-5,12H2,1-2H3,(H,32,33)/b22-13+/t27-/m1/s1
InChIKeyYEAAJSCMMJDKLF-DLABQZEESA-N
XLogP7.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine?
The IUPAC name of (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine (CID 44592591) is (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine.
What is the SMILES notation for (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine?
The canonical SMILES for (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine is CCC/C=C(\CCC)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine?
The InChIKey is YEAAJSCMMJDKLF-DLABQZEESA-N. The full InChI is InChI=1S/C28H31F3NOP/c1-3-5-13-22(12-4-2)27(23-18-20-24(21-19-23)28(29,30)31)32-34(33,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,13-21,27H,3-5,12H2,1-2H3,(H,32,33)/b22-13+/t27-/m1/s1.
What are the key properties of (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine?
(E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine has a molecular weight of 485.53 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-N-diphenylphosphoryl-2-propyl-1-[4-(trifluoromethyl)phenyl]hex-2-en-1-amine is sourced from PubChem (CID 44592591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).