6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline

C19H21F2NO3 — CID 175227264

IUPAC6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline
SMILESCOc1cc(/C=C/c2ccc(C(C)(F)F)cc2)c(N)c(OC)c1OC
InChIInChI=1S/C19H21F2NO3/c1-19(20,21)14-9-6-12(7-10-14)5-8-13-11-15(23-2)17(24-3)18(25-4)16(13)22/h5-11H,22H2,1-4H3/b8-5+
InChIKeyRCCIOINDDKLFPB-VMPITWQZSA-N
MW349.38 g/mol
LogP4.58
Rot. Bonds6

About 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline

6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline (PubChem CID 175227264) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline.

Molecular Properties

Compound Name6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline
PubChem CID175227264
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline
SMILESCOc1cc(/C=C/c2ccc(C(C)(F)F)cc2)c(N)c(OC)c1OC
InChIInChI=1S/C19H21F2NO3/c1-19(20,21)14-9-6-12(7-10-14)5-8-13-11-15(23-2)17(24-3)18(25-4)16(13)22/h5-11H,22H2,1-4H3/b8-5+
InChIKeyRCCIOINDDKLFPB-VMPITWQZSA-N
XLogP4.58
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline?
The IUPAC name of 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline (CID 175227264) is 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline.
What is the SMILES notation for 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline?
The canonical SMILES for 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline is COc1cc(/C=C/c2ccc(C(C)(F)F)cc2)c(N)c(OC)c1OC.
What is the InChIKey of 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline?
The InChIKey is RCCIOINDDKLFPB-VMPITWQZSA-N. The full InChI is InChI=1S/C19H21F2NO3/c1-19(20,21)14-9-6-12(7-10-14)5-8-13-11-15(23-2)17(24-3)18(25-4)16(13)22/h5-11H,22H2,1-4H3/b8-5+.
What are the key properties of 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline?
6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline has a molecular weight of 349.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline is sourced from PubChem (CID 175227264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).