1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine

C22H24F7NO3 — CID 175806128

IUPAC1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
SMILESCN(C(CCCOc1ccccc1CCc1cccc(OC(F)(F)F)c1)OCF)C(F)(F)F
InChIInChI=1S/C22H24F7NO3/c1-30(21(24,25)26)20(32-15-23)10-5-13-31-19-9-3-2-7-17(19)12-11-16-6-4-8-18(14-16)33-22(27,28)29/h2-4,6-9,14,20H,5,10-13,15H2,1H3
InChIKeyGWCBSLFZMHWVLL-UHFFFAOYSA-N
MW483.42 g/mol
LogP6.25
Rot. Bonds12

About 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine

1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine (PubChem CID 175806128) has the molecular formula C22H24F7NO3 and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine.

Molecular Properties

Compound Name1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
PubChem CID175806128
Molecular FormulaC22H24F7NO3
Molecular Weight483.42 g/mol
Exact Mass483.16
IUPAC Name1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
SMILESCN(C(CCCOc1ccccc1CCc1cccc(OC(F)(F)F)c1)OCF)C(F)(F)F
InChIInChI=1S/C22H24F7NO3/c1-30(21(24,25)26)20(32-15-23)10-5-13-31-19-9-3-2-7-17(19)12-11-16-6-4-8-18(14-16)33-22(27,28)29/h2-4,6-9,14,20H,5,10-13,15H2,1H3
InChIKeyGWCBSLFZMHWVLL-UHFFFAOYSA-N
XLogP6.25
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
CID 175806112
(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 174994502
(3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
CID 135372992
N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
CID 146438833
N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
CID 146438832
1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 135373025
(3R)-N-(difluoromethyl)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
CID 135372784
(4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
CID 135372687
(2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 174996745
1-(3-chlorobutyl)-3-(trifluoromethoxy)benzene
CID 64515626
(2R)-4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 146423848
1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine
CID 175806278

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine?
The IUPAC name of 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine (CID 175806128) is 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine.
What is the SMILES notation for 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine?
The canonical SMILES for 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine is CN(C(CCCOc1ccccc1CCc1cccc(OC(F)(F)F)c1)OCF)C(F)(F)F.
What is the InChIKey of 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine?
The InChIKey is GWCBSLFZMHWVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F7NO3/c1-30(21(24,25)26)20(32-15-23)10-5-13-31-19-9-3-2-7-17(19)12-11-16-6-4-8-18(14-16)33-22(27,28)29/h2-4,6-9,14,20H,5,10-13,15H2,1H3.
What are the key properties of 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine?
1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine has a molecular weight of 483.42 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 175806128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).