2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline

C16H12F13N — CID 169235727

IUPAC2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline
SMILESCc1cc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1N
InChIInChI=1S/C16H12F13N/c1-7-5-9(6-8(2)10(7)30)3-4-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,30H2,1-2H3/b4-3+
InChIKeyXYLWECKLJWHAHL-ONEGZZNKSA-N
MW465.25 g/mol
LogP6.64
Rot. Bonds6

About 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline

2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline (PubChem CID 169235727) has the molecular formula C16H12F13N and a molecular weight of 465.25 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline.

Molecular Properties

Compound Name2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline
PubChem CID169235727
Molecular FormulaC16H12F13N
Molecular Weight465.25 g/mol
Exact Mass465.08
IUPAC Name2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline
SMILESCc1cc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1N
InChIInChI=1S/C16H12F13N/c1-7-5-9(6-8(2)10(7)30)3-4-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,30H2,1-2H3/b4-3+
InChIKeyXYLWECKLJWHAHL-ONEGZZNKSA-N
XLogP6.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.25
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]phenyl]-3-[4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoronon-1-enyl]-2,6-dimethylphenyl]-2-propan-2-yl-2H-imidazole
CID 174351062
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enylbenzene
CID 85201521
1,2,3,4,5,6-hexakis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl)phenyl]benzene
CID 162538577
1-bromo-3-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enyl]benzene
CID 10769896
2,6-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
CID 23123874
(Z)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-ene
CID 13299944
(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
CID 71313211
1-[phenyl-[4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]phenyl]phosphoryl]-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]benzene
CID 101073317
2,6-dimethyl-4-(trifluoromethyl)aniline;methane
CID 160577208
ethane;4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundec-2-ene
CID 174780753
(E,1R)-1-amino-3-(4-amino-3,5-dimethylphenyl)prop-2-en-1-ol
CID 124639792
2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline
CID 23123767

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline?
The IUPAC name of 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline (CID 169235727) is 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline.
What is the SMILES notation for 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline?
The canonical SMILES for 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline is Cc1cc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)c1N.
What is the InChIKey of 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline?
The InChIKey is XYLWECKLJWHAHL-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H12F13N/c1-7-5-9(6-8(2)10(7)30)3-4-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,30H2,1-2H3/b4-3+.
What are the key properties of 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline?
2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline has a molecular weight of 465.25 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]aniline is sourced from PubChem (CID 169235727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).