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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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).