1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine

C22H25F6NO — CID 87891731

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
SMILESCN(C)C(CC(C)(C)c1ccccc1)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F6NO/c1-20(2,16-8-6-5-7-9-16)13-19(29(3)4)30-14-15-10-17(21(23,24)25)12-18(11-15)22(26,27)28/h5-12,19H,13-14H2,1-4H3
InChIKeyMKNHPHXQRMZNBT-UHFFFAOYSA-N
MW433.44 g/mol
LogP6.50
Rot. Bonds7

About 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine

1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine (PubChem CID 87891731) has the molecular formula C22H25F6NO and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
PubChem CID87891731
Molecular FormulaC22H25F6NO
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
SMILESCN(C)C(CC(C)(C)c1ccccc1)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F6NO/c1-20(2,16-8-6-5-7-9-16)13-19(29(3)4)30-14-15-10-17(21(23,24)25)12-18(11-15)22(26,27)28/h5-12,19H,13-14H2,1-4H3
InChIKeyMKNHPHXQRMZNBT-UHFFFAOYSA-N
XLogP6.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 143529326
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
CID 86602763
N,N,4-trimethyl-4-phenylpentan-2-amine
CID 142069190
1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 138549851
4-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]ethyl]-4-phenylpiperidine
CID 19960246
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxymethanamine
CID 113341793
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
CID 87870089
3-(propan-2-yloxymethyl)-5-(trifluoromethyl)benzonitrile
CID 138616791
1-[(3-fluorophenyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 87305693

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine (CID 87891731) is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine is CN(C)C(CC(C)(C)c1ccccc1)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine?
The InChIKey is MKNHPHXQRMZNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6NO/c1-20(2,16-8-6-5-7-9-16)13-19(29(3)4)30-14-15-10-17(21(23,24)25)12-18(11-15)22(26,27)28/h5-12,19H,13-14H2,1-4H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine?
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine has a molecular weight of 433.44 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine is sourced from PubChem (CID 87891731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).