4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline

C31H12Cl6F34N4 — CID 140511797

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C31H12Cl6F34N4/c32-16(33,34)12-72-11(73-13(74-12)17(35,36)37)9-1-3-10(4-2-9)75(7-5-14(38,39)18(42,43)20(46,47)22(50,51)24(54,55)26(58,59)28(62,63)30(66,67)68)8-6-15(40,41)19(44,45)21(48,49)23(52,53)25(56,57)27(60,61)29(64,65)31(69,70)71/h1-4H,5-8H2
InChIKeyQMIMNSSNBNSNMW-UHFFFAOYSA-N
MW1299.11 g/mol
LogP16.80
Rot. Bonds20

About 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline (PubChem CID 140511797) has the molecular formula C31H12Cl6F34N4 and a molecular weight of 1299.11 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline
PubChem CID140511797
Molecular FormulaC31H12Cl6F34N4
Molecular Weight1299.11 g/mol
Exact Mass1295.87
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C31H12Cl6F34N4/c32-16(33,34)12-72-11(73-13(74-12)17(35,36)37)9-1-3-10(4-2-9)75(7-5-14(38,39)18(42,43)20(46,47)22(50,51)24(54,55)26(58,59)28(62,63)30(66,67)68)8-6-15(40,41)19(44,45)21(48,49)23(52,53)25(56,57)27(60,61)29(64,65)31(69,70)71/h1-4H,5-8H2
InChIKeyQMIMNSSNBNSNMW-UHFFFAOYSA-N
XLogP16.80
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.11
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline (CID 140511797) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline?
The InChIKey is QMIMNSSNBNSNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H12Cl6F34N4/c32-16(33,34)12-72-11(73-13(74-12)17(35,36)37)9-1-3-10(4-2-9)75(7-5-14(38,39)18(42,43)20(46,47)22(50,51)24(54,55)26(58,59)28(62,63)30(66,67)68)8-6-15(40,41)19(44,45)21(48,49)23(52,53)25(56,57)27(60,61)29(64,65)31(69,70)71/h1-4H,5-8H2.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline has a molecular weight of 1299.11 g/mol, XLogP of 16.80, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline is sourced from PubChem (CID 140511797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).