4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline

C19H23F2NO2 — CID 121372113

IUPAC4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline
SMILESCCOC(OCC)c1ccc(Nc2cccc(C(F)F)c2)cc1C
InChIInChI=1S/C19H23F2NO2/c1-4-23-19(24-5-2)17-10-9-16(11-13(17)3)22-15-8-6-7-14(12-15)18(20)21/h6-12,18-19,22H,4-5H2,1-3H3
InChIKeyMWDNSCGDGOOVHC-UHFFFAOYSA-N
MW335.39 g/mol
LogP5.75
Rot. Bonds8

About 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline

4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline (PubChem CID 121372113) has the molecular formula C19H23F2NO2 and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline.

Molecular Properties

Compound Name4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline
PubChem CID121372113
Molecular FormulaC19H23F2NO2
Molecular Weight335.39 g/mol
Exact Mass335.17
IUPAC Name4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline
SMILESCCOC(OCC)c1ccc(Nc2cccc(C(F)F)c2)cc1C
InChIInChI=1S/C19H23F2NO2/c1-4-23-19(24-5-2)17-10-9-16(11-13(17)3)22-15-8-6-7-14(12-15)18(20)21/h6-12,18-19,22H,4-5H2,1-3H3
InChIKeyMWDNSCGDGOOVHC-UHFFFAOYSA-N
XLogP5.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.39
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline?
The IUPAC name of 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline (CID 121372113) is 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline.
What is the SMILES notation for 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline?
The canonical SMILES for 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline is CCOC(OCC)c1ccc(Nc2cccc(C(F)F)c2)cc1C.
What is the InChIKey of 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline?
The InChIKey is MWDNSCGDGOOVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO2/c1-4-23-19(24-5-2)17-10-9-16(11-13(17)3)22-15-8-6-7-14(12-15)18(20)21/h6-12,18-19,22H,4-5H2,1-3H3.
What are the key properties of 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline?
4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline has a molecular weight of 335.39 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-N-[3-(difluoromethyl)phenyl]-3-methylaniline is sourced from PubChem (CID 121372113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).