N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine

C21H27F3N2 — CID 44535630

IUPACN',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H27F3N2/c1-3-26(4-2)15-5-14-25-16-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21(22,23)24/h6-13,25H,3-5,14-16H2,1-2H3
InChIKeyCIUJZOFJRGHVDD-UHFFFAOYSA-N
MW364.46 g/mol
LogP5.19
Rot. Bonds9

About N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine

N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 44535630) has the molecular formula C21H27F3N2 and a molecular weight of 364.46 g/mol. Its IUPAC name is N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine
PubChem CID44535630
Molecular FormulaC21H27F3N2
Molecular Weight364.46 g/mol
Exact Mass364.21
IUPAC NameN',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H27F3N2/c1-3-26(4-2)15-5-14-25-16-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21(22,23)24/h6-13,25H,3-5,14-16H2,1-2H3
InChIKeyCIUJZOFJRGHVDD-UHFFFAOYSA-N
XLogP5.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N,N'-Bis(1-phenylethyl)diaminoethane
CID 22679
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Benzyl-(5-cyclohexyl-pentyl)-amine
CID 18790208

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine (CID 44535630) is N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine is CCN(CC)CCCNCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is CIUJZOFJRGHVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2/c1-3-26(4-2)15-5-14-25-16-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21(22,23)24/h6-13,25H,3-5,14-16H2,1-2H3.
What are the key properties of N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine?
N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 364.46 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 44535630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).