N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline

C43H39F3N2 — CID 139990550

IUPACN,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline
SMILESCc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C43H39F3N2/c1-33-26-40(47(29-34-14-6-2-7-15-34)30-35-16-8-3-9-17-35)24-22-38(33)27-39-23-25-41(28-42(39)43(44,45)46)48(31-36-18-10-4-11-19-36)32-37-20-12-5-13-21-37/h2-26,28H,27,29-32H2,1H3
InChIKeyGAKOGPOOLIAHFL-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.02
Rot. Bonds12

About N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline

N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline (PubChem CID 139990550) has the molecular formula C43H39F3N2 and a molecular weight of 640.79 g/mol. Its IUPAC name is N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline
PubChem CID139990550
Molecular FormulaC43H39F3N2
Molecular Weight640.79 g/mol
Exact Mass640.31
IUPAC NameN,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline
SMILESCc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C43H39F3N2/c1-33-26-40(47(29-34-14-6-2-7-15-34)30-35-16-8-3-9-17-35)24-22-38(33)27-39-23-25-41(28-42(39)43(44,45)46)48(31-36-18-10-4-11-19-36)32-37-20-12-5-13-21-37/h2-26,28H,27,29-32H2,1H3
InChIKeyGAKOGPOOLIAHFL-UHFFFAOYSA-N
XLogP11.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline
CID 54169249
N-benzyl-N-ethyl-4-(ethylaminomethyl)-3-methylaniline
CID 62135526
ethyl 2-amino-3-[4-(dibenzylamino)-2-methylphenyl]propanoate
CID 170886126
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273
4-(dibenzylamino)-2,6-dimethylbenzaldehyde
CID 86163610
4-(2-aminoethyl)-N-benzyl-N,3-dimethylaniline
CID 55237346
1,2-dimethyl-4-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)benzene
CID 143655992
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676
N,N-dibenzylaniline
CID 139071697
N'-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 39373844
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
4-[[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 86063425

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline?
The IUPAC name of N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline (CID 139990550) is N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline.
What is the SMILES notation for N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline?
The canonical SMILES for N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline is Cc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline?
The InChIKey is GAKOGPOOLIAHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F3N2/c1-33-26-40(47(29-34-14-6-2-7-15-34)30-35-16-8-3-9-17-35)24-22-38(33)27-39-23-25-41(28-42(39)43(44,45)46)48(31-36-18-10-4-11-19-36)32-37-20-12-5-13-21-37/h2-26,28H,27,29-32H2,1H3.
What are the key properties of N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline?
N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline has a molecular weight of 640.79 g/mol, XLogP of 11.02, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[[4-(dibenzylamino)-2-(trifluoromethyl)phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 139990550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).