N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine

C18H23F3N2S — CID 69158327

IUPACN',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine
SMILESCCN(CC)CCN(C)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C18H23F3N2S/c1-4-23(5-2)13-12-22(3)17-11-10-16(24-17)14-6-8-15(9-7-14)18(19,20)21/h6-11H,4-5,12-13H2,1-3H3
InChIKeyNBUZUKLMBNYTJU-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.21
Rot. Bonds7

About N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine

N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine (PubChem CID 69158327) has the molecular formula C18H23F3N2S and a molecular weight of 356.46 g/mol. Its IUPAC name is N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine
PubChem CID69158327
Molecular FormulaC18H23F3N2S
Molecular Weight356.46 g/mol
Exact Mass356.15
IUPAC NameN',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine
SMILESCCN(CC)CCN(C)c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C18H23F3N2S/c1-4-23(5-2)13-12-22(3)17-11-10-16(24-17)14-6-8-15(9-7-14)18(19,20)21/h6-11H,4-5,12-13H2,1-3H3
InChIKeyNBUZUKLMBNYTJU-UHFFFAOYSA-N
XLogP5.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine (CID 69158327) is N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine is CCN(CC)CCN(C)c1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine?
The InChIKey is NBUZUKLMBNYTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2S/c1-4-23(5-2)13-12-22(3)17-11-10-16(24-17)14-6-8-15(9-7-14)18(19,20)21/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine?
N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine has a molecular weight of 356.46 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-methyl-N-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 69158327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).