4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline

C18H10F7N — CID 175026996

IUPAC4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline
SMILESCc1c(N)ccc(-c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)c1C
InChIInChI=1S/C18H10F7N/c1-5-6(2)8(26)4-3-7(5)9-10-11(14(21)16(23)12(9)19)15(22)18(25)17(24)13(10)20/h3-4H,26H2,1-2H3
InChIKeyMGYWAACAMYIXHT-UHFFFAOYSA-N
MW373.27 g/mol
LogP5.68
Rot. Bonds1

About 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline

4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline (PubChem CID 175026996) has the molecular formula C18H10F7N and a molecular weight of 373.27 g/mol. Its IUPAC name is 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline.

Molecular Properties

Compound Name4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline
PubChem CID175026996
Molecular FormulaC18H10F7N
Molecular Weight373.27 g/mol
Exact Mass373.07
IUPAC Name4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline
SMILESCc1c(N)ccc(-c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)c1C
InChIInChI=1S/C18H10F7N/c1-5-6(2)8(26)4-3-7(5)9-10-11(14(21)16(23)12(9)19)15(22)18(25)17(24)13(10)20/h3-4H,26H2,1-2H3
InChIKeyMGYWAACAMYIXHT-UHFFFAOYSA-N
XLogP5.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.27
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

sodium;4-(4-amino-2,3-dimethylphenyl)-2,3-dimethylaniline;hydride
CID 173092762
3,4-difluoro-2-methylaniline;ethane
CID 143670035
1,2,3,4,5,6,7-heptafluoro-8-(3,4,5,6,7,8-hexafluoronaphthalen-1-yl)naphthalene
CID 71326789
1,2,3,4,5,6,8-heptafluoro-7-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]naphthalene
CID 121274455
3-fluoro-2-methyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 171906268
3-fluoro-4-methyl-1-benzothiophen-5-amine
CID 131075761
1,2,3,4,5,6,7,9,10-nonafluoro-8-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrene
CID 151112358
2,3-difluoro-4-methylaniline;ethane
CID 145013768
2,3-dimethylbenzene-1,4-diamine;oxalic acid
CID 70167322
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
3-fluoro-4-(3-methoxyphenyl)-2-methylaniline
CID 171906263
1,2,3,4,5,6,8-heptafluoro-7-methylnaphthalene
CID 3905536

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline?
The IUPAC name of 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline (CID 175026996) is 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline.
What is the SMILES notation for 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline?
The canonical SMILES for 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline is Cc1c(N)ccc(-c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(F)c23)c1C.
What is the InChIKey of 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline?
The InChIKey is MGYWAACAMYIXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F7N/c1-5-6(2)8(26)4-3-7(5)9-10-11(14(21)16(23)12(9)19)15(22)18(25)17(24)13(10)20/h3-4H,26H2,1-2H3.
What are the key properties of 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline?
4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline has a molecular weight of 373.27 g/mol, XLogP of 5.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-2,3-dimethylaniline is sourced from PubChem (CID 175026996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).