4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline

C21H24F4N2O — CID 167194589

IUPAC4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline
SMILESCC(C)C1CCCN(c2c(N)ccc(Oc3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C21H24F4N2O/c1-13(2)14-6-5-11-27(12-14)20-16(26)9-10-18(19(20)21(23,24)25)28-17-8-4-3-7-15(17)22/h3-4,7-10,13-14H,5-6,11-12,26H2,1-2H3
InChIKeyUKFKRXLYBHGKSU-UHFFFAOYSA-N
MW396.43 g/mol
LogP6.09
Rot. Bonds4

About 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline

4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline (PubChem CID 167194589) has the molecular formula C21H24F4N2O and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline
PubChem CID167194589
Molecular FormulaC21H24F4N2O
Molecular Weight396.43 g/mol
Exact Mass396.18
IUPAC Name4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline
SMILESCC(C)C1CCCN(c2c(N)ccc(Oc3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C21H24F4N2O/c1-13(2)14-6-5-11-27(12-14)20-16(26)9-10-18(19(20)21(23,24)25)28-17-8-4-3-7-15(17)22/h3-4,7-10,13-14H,5-6,11-12,26H2,1-2H3
InChIKeyUKFKRXLYBHGKSU-UHFFFAOYSA-N
XLogP6.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(2R)-4-[6-amino-3-(2-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl]-N-methylcarbamate
CID 170244139
N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 163381516
[(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 171845218
(5E)-5-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-4-(trifluoromethyl)hepta-2,5-dien-1-amine
CID 167194187
2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
CID 167170991
tert-butyl N-[[(3S)-1-[6-amino-3-cyclobutyloxy-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167171145
1-(2,2-difluoroethyl)-N-[4-(2-fluorophenoxy)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 171362316
1-(2,6-difluorophenyl)-3-propan-2-ylcyclohexan-1-amine
CID 107450086
3-fluoro-2-(4-propylazepan-1-yl)aniline
CID 112740498
1-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanamine
CID 55257621
tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 163381511
tert-butyl N-[[(3S)-1-[3-(2-fluorophenoxy)-2-methyl-6-nitrophenyl]piperidin-3-yl]methyl]carbamate
CID 167597465

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline (CID 167194589) is 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline is CC(C)C1CCCN(c2c(N)ccc(Oc3ccccc3F)c2C(F)(F)F)C1.
What is the InChIKey of 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline?
The InChIKey is UKFKRXLYBHGKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O/c1-13(2)14-6-5-11-27(12-14)20-16(26)9-10-18(19(20)21(23,24)25)28-17-8-4-3-7-15(17)22/h3-4,7-10,13-14H,5-6,11-12,26H2,1-2H3.
What are the key properties of 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline?
4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline has a molecular weight of 396.43 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-2-(3-propan-2-ylpiperidin-1-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 167194589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).