N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine

C24H39F3N4 — CID 134298706

IUPACN-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1nnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H39F3N4/c1-3-5-7-9-11-13-17-30(18-14-12-10-8-6-4-2)20-31-23-19-21(24(25,26)27)15-16-22(23)28-29-31/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeyQWVPKRKSWRGING-UHFFFAOYSA-N
MW440.60 g/mol
LogP7.43
Rot. Bonds16

About N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine

N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine (PubChem CID 134298706) has the molecular formula C24H39F3N4 and a molecular weight of 440.60 g/mol. Its IUPAC name is N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine.

Molecular Properties

Compound NameN-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine
PubChem CID134298706
Molecular FormulaC24H39F3N4
Molecular Weight440.60 g/mol
Exact Mass440.31
IUPAC NameN-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1nnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H39F3N4/c1-3-5-7-9-11-13-17-30(18-14-12-10-8-6-4-2)20-31-23-19-21(24(25,26)27)15-16-22(23)28-29-31/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeyQWVPKRKSWRGING-UHFFFAOYSA-N
XLogP7.43
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine
CID 3491593
1-propyl-6-(trifluoromethyl)benzotriazole
CID 134298697
3-[2-(benzotriazol-1-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 6481608
N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
6-(trifluoromethyl)benzotriazol-1-amine
CID 123807461
3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 46309614
N-[3-[2-(aminomethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309723
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
CID 90668904
N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309733

Frequently Asked Questions

What is the IUPAC name of N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine?
The IUPAC name of N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine (CID 134298706) is N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine.
What is the SMILES notation for N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine?
The canonical SMILES for N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine is CCCCCCCCN(CCCCCCCC)Cn1nnc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine?
The InChIKey is QWVPKRKSWRGING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3N4/c1-3-5-7-9-11-13-17-30(18-14-12-10-8-6-4-2)20-31-23-19-21(24(25,26)27)15-16-22(23)28-29-31/h15-16,19H,3-14,17-18,20H2,1-2H3.
What are the key properties of N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine?
N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine has a molecular weight of 440.60 g/mol, XLogP of 7.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine is sourced from PubChem (CID 134298706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).