3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline

C14H13Cl3FN — CID 118818792

IUPAC3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline
SMILESCN(C)c1cccc(F)c1C1CC=C(Cl)C(Cl)=C1Cl
InChIInChI=1S/C14H13Cl3FN/c1-19(2)11-5-3-4-10(18)12(11)8-6-7-9(15)14(17)13(8)16/h3-5,7-8H,6H2,1-2H3
InChIKeyDBNRKEURNUMOQB-UHFFFAOYSA-N
MW320.62 g/mol
LogP5.19
Rot. Bonds2

About 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline

3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline (PubChem CID 118818792) has the molecular formula C14H13Cl3FN and a molecular weight of 320.62 g/mol. Its IUPAC name is 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline
PubChem CID118818792
Molecular FormulaC14H13Cl3FN
Molecular Weight320.62 g/mol
Exact Mass319.01
IUPAC Name3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline
SMILESCN(C)c1cccc(F)c1C1CC=C(Cl)C(Cl)=C1Cl
InChIInChI=1S/C14H13Cl3FN/c1-19(2)11-5-3-4-10(18)12(11)8-6-7-9(15)14(17)13(8)16/h3-5,7-8H,6H2,1-2H3
InChIKeyDBNRKEURNUMOQB-UHFFFAOYSA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline?
The IUPAC name of 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline (CID 118818792) is 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline?
The canonical SMILES for 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline is CN(C)c1cccc(F)c1C1CC=C(Cl)C(Cl)=C1Cl.
What is the InChIKey of 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline?
The InChIKey is DBNRKEURNUMOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3FN/c1-19(2)11-5-3-4-10(18)12(11)8-6-7-9(15)14(17)13(8)16/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline?
3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline has a molecular weight of 320.62 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N-dimethyl-2-(2,3,4-trichlorocyclohexa-2,4-dien-1-yl)aniline is sourced from PubChem (CID 118818792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).