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

C38H16Cl6F34N4O2 — CID 140511806

IUPAC[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate
SMILESO=C(Oc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1ccc(N(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)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)cc1
InChIInChI=1S/C38H16Cl6F34N4O2/c39-23(40,41)19-79-17(80-20(81-19)24(42,43)44)13-3-7-16(8-4-13)84-18(83)14-1-5-15(6-2-14)82(11-9-21(45,46)25(49,50)27(53,54)29(57,58)31(61,62)33(65,66)35(69,70)37(73,74)75)12-10-22(47,48)26(51,52)28(55,56)30(59,60)32(63,64)34(67,68)36(71,72)38(76,77)78/h1-8H,9-12H2
InChIKeyDMDOMXUHKGCXKC-UHFFFAOYSA-N
MW1419.22 g/mol
LogP18.02
Rot. Bonds22

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

[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate (PubChem CID 140511806) has the molecular formula C38H16Cl6F34N4O2 and a molecular weight of 1419.22 g/mol. Its IUPAC name is [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate.

Molecular Properties

Compound Name[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate
PubChem CID140511806
Molecular FormulaC38H16Cl6F34N4O2
Molecular Weight1419.22 g/mol
Exact Mass1415.89
IUPAC Name[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate
SMILESO=C(Oc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1ccc(N(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)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)cc1
InChIInChI=1S/C38H16Cl6F34N4O2/c39-23(40,41)19-79-17(80-20(81-19)24(42,43)44)13-3-7-16(8-4-13)84-18(83)14-1-5-15(6-2-14)82(11-9-21(45,46)25(49,50)27(53,54)29(57,58)31(61,62)33(65,66)35(69,70)37(73,74)75)12-10-22(47,48)26(51,52)28(55,56)30(59,60)32(63,64)34(67,68)36(71,72)38(76,77)78/h1-8H,9-12H2
InChIKeyDMDOMXUHKGCXKC-UHFFFAOYSA-N
XLogP18.02
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001419.22
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate?
The IUPAC name of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate (CID 140511806) is [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate.
What is the SMILES notation for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate?
The canonical SMILES for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate is O=C(Oc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1ccc(N(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)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)cc1.
What is the InChIKey of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate?
The InChIKey is DMDOMXUHKGCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H16Cl6F34N4O2/c39-23(40,41)19-79-17(80-20(81-19)24(42,43)44)13-3-7-16(8-4-13)84-18(83)14-1-5-15(6-2-14)82(11-9-21(45,46)25(49,50)27(53,54)29(57,58)31(61,62)33(65,66)35(69,70)37(73,74)75)12-10-22(47,48)26(51,52)28(55,56)30(59,60)32(63,64)34(67,68)36(71,72)38(76,77)78/h1-8H,9-12H2.
What are the key properties of [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate?
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate has a molecular weight of 1419.22 g/mol, XLogP of 18.02, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-[bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)amino]benzoate is sourced from PubChem (CID 140511806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).