N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine

C26H40F3N3 — CID 10623482

IUPACN',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine
SMILESCCN(CC)CCCCCCCCCCCCNc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C26H40F3N3/c1-3-32(4-2)20-14-12-10-8-6-5-7-9-11-13-18-30-24-17-19-31-25-21-22(26(27,28)29)15-16-23(24)25/h15-17,19,21H,3-14,18,20H2,1-2H3,(H,30,31)
InChIKeyINVNZZWPEUYPPP-UHFFFAOYSA-N
MW451.62 g/mol
LogP7.91
Rot. Bonds16

About N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine

N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine (PubChem CID 10623482) has the molecular formula C26H40F3N3 and a molecular weight of 451.62 g/mol. Its IUPAC name is N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine
PubChem CID10623482
Molecular FormulaC26H40F3N3
Molecular Weight451.62 g/mol
Exact Mass451.32
IUPAC NameN',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine
SMILESCCN(CC)CCCCCCCCCCCCNc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C26H40F3N3/c1-3-32(4-2)20-14-12-10-8-6-5-7-9-11-13-18-30-24-17-19-31-25-21-22(26(27,28)29)15-16-23(24)25/h15-17,19,21H,3-14,18,20H2,1-2H3,(H,30,31)
InChIKeyINVNZZWPEUYPPP-UHFFFAOYSA-N
XLogP7.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine?
The IUPAC name of N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine (CID 10623482) is N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine.
What is the SMILES notation for N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine?
The canonical SMILES for N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine is CCN(CC)CCCCCCCCCCCCNc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine?
The InChIKey is INVNZZWPEUYPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3N3/c1-3-32(4-2)20-14-12-10-8-6-5-7-9-11-13-18-30-24-17-19-31-25-21-22(26(27,28)29)15-16-23(24)25/h15-17,19,21H,3-14,18,20H2,1-2H3,(H,30,31).
What are the key properties of N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine?
N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine has a molecular weight of 451.62 g/mol, XLogP of 7.91, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[7-(trifluoromethyl)quinolin-4-yl]dodecane-1,12-diamine is sourced from PubChem (CID 10623482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).