2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline

C23H34F3NO2 — CID 139699795

IUPAC2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline
SMILESCCc1ccc(C(F)(F)F)cc1N(CCCC1CCCO1)CCCC1CCCO1
InChIInChI=1S/C23H34F3NO2/c1-2-18-11-12-19(23(24,25)26)17-22(18)27(13-3-7-20-9-5-15-28-20)14-4-8-21-10-6-16-29-21/h11-12,17,20-21H,2-10,13-16H2,1H3
InChIKeyNNTVRRJXRLEMEB-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.99
Rot. Bonds10

About 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline

2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline (PubChem CID 139699795) has the molecular formula C23H34F3NO2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline
PubChem CID139699795
Molecular FormulaC23H34F3NO2
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline
SMILESCCc1ccc(C(F)(F)F)cc1N(CCCC1CCCO1)CCCC1CCCO1
InChIInChI=1S/C23H34F3NO2/c1-2-18-11-12-19(23(24,25)26)17-22(18)27(13-3-7-20-9-5-15-28-20)14-4-8-21-10-6-16-29-21/h11-12,17,20-21H,2-10,13-16H2,1H3
InChIKeyNNTVRRJXRLEMEB-UHFFFAOYSA-N
XLogP5.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline (CID 139699795) is 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline is CCc1ccc(C(F)(F)F)cc1N(CCCC1CCCO1)CCCC1CCCO1.
What is the InChIKey of 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline?
The InChIKey is NNTVRRJXRLEMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO2/c1-2-18-11-12-19(23(24,25)26)17-22(18)27(13-3-7-20-9-5-15-28-20)14-4-8-21-10-6-16-29-21/h11-12,17,20-21H,2-10,13-16H2,1H3.
What are the key properties of 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline?
2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline has a molecular weight of 413.52 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N,N-bis[3-(oxolan-2-yl)propyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 139699795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).