N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline

C14H10F13N — CID 2752545

IUPACN,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
SMILESCN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H10F13N/c1-28(2)8-5-3-7(4-6-8)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H,1-2H3
InChIKeyNFDMREXGTSXTER-UHFFFAOYSA-N
MW439.22 g/mol
LogP5.95
Rot. Bonds6

About N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline

N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline (PubChem CID 2752545) has the molecular formula C14H10F13N and a molecular weight of 439.22 g/mol. Its IUPAC name is N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
PubChem CID2752545
Molecular FormulaC14H10F13N
Molecular Weight439.22 g/mol
Exact Mass439.06
IUPAC NameN,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
SMILESCN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H10F13N/c1-28(2)8-5-3-7(4-6-8)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H,1-2H3
InChIKeyNFDMREXGTSXTER-UHFFFAOYSA-N
XLogP5.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.22
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The IUPAC name of N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline (CID 2752545) is N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The canonical SMILES for N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline is CN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The InChIKey is NFDMREXGTSXTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F13N/c1-28(2)8-5-3-7(4-6-8)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H,1-2H3.
What are the key properties of N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline has a molecular weight of 439.22 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline is sourced from PubChem (CID 2752545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).