4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline

C15H21F3N2O — CID 60943233

IUPAC4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
SMILESCC(Nc1ccc(OC(F)F)c(F)c1)C1CCCN(C)C1
InChIInChI=1S/C15H21F3N2O/c1-10(11-4-3-7-20(2)9-11)19-12-5-6-14(13(16)8-12)21-15(17)18/h5-6,8,10-11,15,19H,3-4,7,9H2,1-2H3
InChIKeyBYLLHBDCNWQNAS-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.57
Rot. Bonds5

About 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline

4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline (PubChem CID 60943233) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
PubChem CID60943233
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
SMILESCC(Nc1ccc(OC(F)F)c(F)c1)C1CCCN(C)C1
InChIInChI=1S/C15H21F3N2O/c1-10(11-4-3-7-20(2)9-11)19-12-5-6-14(13(16)8-12)21-15(17)18/h5-6,8,10-11,15,19H,3-4,7,9H2,1-2H3
InChIKeyBYLLHBDCNWQNAS-UHFFFAOYSA-N
XLogP3.57
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline (CID 60943233) is 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline is CC(Nc1ccc(OC(F)F)c(F)c1)C1CCCN(C)C1.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline?
The InChIKey is BYLLHBDCNWQNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-10(11-4-3-7-20(2)9-11)19-12-5-6-14(13(16)8-12)21-15(17)18/h5-6,8,10-11,15,19H,3-4,7,9H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline?
4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline has a molecular weight of 302.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline is sourced from PubChem (CID 60943233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).