N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine

C22H25F6NO3 — CID 146438832

IUPACN,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
SMILESCN(C)CCC(COc1ccccc1CCc1cccc(OC(F)(F)F)c1)OC(F)(F)F
InChIInChI=1S/C22H25F6NO3/c1-29(2)13-12-19(32-22(26,27)28)15-30-20-9-4-3-7-17(20)11-10-16-6-5-8-18(14-16)31-21(23,24)25/h3-9,14,19H,10-13,15H2,1-2H3
InChIKeyWYUQJJYPHNDRIO-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.61
Rot. Bonds11

About N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine

N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine (PubChem CID 146438832) has the molecular formula C22H25F6NO3 and a molecular weight of 465.43 g/mol. Its IUPAC name is N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
PubChem CID146438832
Molecular FormulaC22H25F6NO3
Molecular Weight465.43 g/mol
Exact Mass465.17
IUPAC NameN,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
SMILESCN(C)CCC(COc1ccccc1CCc1cccc(OC(F)(F)F)c1)OC(F)(F)F
InChIInChI=1S/C22H25F6NO3/c1-29(2)13-12-19(32-22(26,27)28)15-30-20-9-4-3-7-17(20)11-10-16-6-5-8-18(14-16)31-21(23,24)25/h3-9,14,19H,10-13,15H2,1-2H3
InChIKeyWYUQJJYPHNDRIO-UHFFFAOYSA-N
XLogP5.61
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine?
The IUPAC name of N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine (CID 146438832) is N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine is CN(C)CCC(COc1ccccc1CCc1cccc(OC(F)(F)F)c1)OC(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine?
The InChIKey is WYUQJJYPHNDRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6NO3/c1-29(2)13-12-19(32-22(26,27)28)15-30-20-9-4-3-7-17(20)11-10-16-6-5-8-18(14-16)31-21(23,24)25/h3-9,14,19H,10-13,15H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine?
N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine has a molecular weight of 465.43 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine is sourced from PubChem (CID 146438832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).