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

C28H13Cl6F17N4O2 — CID 140511796

IUPACN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide
SMILESO=C(Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1ccc(OCCC(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/C28H13Cl6F17N4O2/c29-20(30,31)17-53-15(54-18(55-17)21(32,33)34)11-1-5-13(6-2-11)52-16(56)12-3-7-14(8-4-12)57-10-9-19(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)27(47,48)28(49,50)51/h1-8H,9-10H2,(H,52,56)
InChIKeyKSTFXLQUUHBRBA-UHFFFAOYSA-N
MW973.12 g/mol
LogP12.22
Rot. Bonds13

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

N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide (PubChem CID 140511796) has the molecular formula C28H13Cl6F17N4O2 and a molecular weight of 973.12 g/mol. Its IUPAC name is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide.

Molecular Properties

Compound NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide
PubChem CID140511796
Molecular FormulaC28H13Cl6F17N4O2
Molecular Weight973.12 g/mol
Exact Mass969.89
IUPAC NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide
SMILESO=C(Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1ccc(OCCC(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/C28H13Cl6F17N4O2/c29-20(30,31)17-53-15(54-18(55-17)21(32,33)34)11-1-5-13(6-2-11)52-16(56)12-3-7-14(8-4-12)57-10-9-19(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)27(47,48)28(49,50)51/h1-8H,9-10H2,(H,52,56)
InChIKeyKSTFXLQUUHBRBA-UHFFFAOYSA-N
XLogP12.22
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.12
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide?
The IUPAC name of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide (CID 140511796) is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide.
What is the SMILES notation for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide?
The canonical SMILES for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide is O=C(Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1)c1ccc(OCCC(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 N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide?
The InChIKey is KSTFXLQUUHBRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13Cl6F17N4O2/c29-20(30,31)17-53-15(54-18(55-17)21(32,33)34)11-1-5-13(6-2-11)52-16(56)12-3-7-14(8-4-12)57-10-9-19(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)27(47,48)28(49,50)51/h1-8H,9-10H2,(H,52,56).
What are the key properties of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide?
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide has a molecular weight of 973.12 g/mol, XLogP of 12.22, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzamide is sourced from PubChem (CID 140511796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).