(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine

C28H31F3N2 — CID 70294377

IUPAC(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C28H31F3N2/c1-19-10-14-24(18-20(19)2)26(17-13-22-11-15-25(16-12-22)28(29,30)31)33-27(21(3)32-4)23-8-6-5-7-9-23/h5-12,14-16,18,26-27,32-33H,3,13,17H2,1-2,4H3/t26-,27+/m1/s1
InChIKeyITAMFDVHTJKHIA-SXOMAYOGSA-N
MW452.56 g/mol
LogP7.06
Rot. Bonds9

About (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine

(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine (PubChem CID 70294377) has the molecular formula C28H31F3N2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
PubChem CID70294377
Molecular FormulaC28H31F3N2
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
SMILESC=C(NC)[C@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C28H31F3N2/c1-19-10-14-24(18-20(19)2)26(17-13-22-11-15-25(16-12-22)28(29,30)31)33-27(21(3)32-4)23-8-6-5-7-9-23/h5-12,14-16,18,26-27,32-33H,3,13,17H2,1-2,4H3/t26-,27+/m1/s1
InChIKeyITAMFDVHTJKHIA-SXOMAYOGSA-N
XLogP7.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The IUPAC name of (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine (CID 70294377) is (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine.
What is the SMILES notation for (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The canonical SMILES for (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine is C=C(NC)[C@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
The InChIKey is ITAMFDVHTJKHIA-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H31F3N2/c1-19-10-14-24(18-20(19)2)26(17-13-22-11-15-25(16-12-22)28(29,30)31)33-27(21(3)32-4)23-8-6-5-7-9-23/h5-12,14-16,18,26-27,32-33H,3,13,17H2,1-2,4H3/t26-,27+/m1/s1.
What are the key properties of (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine?
(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine has a molecular weight of 452.56 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine is sourced from PubChem (CID 70294377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).