tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium

C34H30F18N6O3P+ — CID 171057100

IUPACtris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
SMILESC[P+](CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H29F18N6O3P/c1-62(5-2-53-26(59)56-23-11-17(29(35,36)37)8-18(12-23)30(38,39)40,6-3-54-27(60)57-24-13-19(31(41,42)43)9-20(14-24)32(44,45)46)7-4-55-28(61)58-25-15-21(33(47,48)49)10-22(16-25)34(50,51)52/h8-16H,2-7H2,1H3,(H5-,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyMWDBQCXSQDVMEZ-UHFFFAOYSA-O
MW943.59 g/mol
LogP11.21
Rot. Bonds12

About tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium

tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium (PubChem CID 171057100) has the molecular formula C34H30F18N6O3P+ and a molecular weight of 943.59 g/mol. Its IUPAC name is tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium.

Molecular Properties

Compound Nametris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
PubChem CID171057100
Molecular FormulaC34H30F18N6O3P+
Molecular Weight943.59 g/mol
Exact Mass943.18
IUPAC Nametris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
SMILESC[P+](CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H29F18N6O3P/c1-62(5-2-53-26(59)56-23-11-17(29(35,36)37)8-18(12-23)30(38,39)40,6-3-54-27(60)57-24-13-19(31(41,42)43)9-20(14-24)32(44,45)46)7-4-55-28(61)58-25-15-21(33(47,48)49)10-22(16-25)34(50,51)52/h8-16H,2-7H2,1H3,(H5-,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyMWDBQCXSQDVMEZ-UHFFFAOYSA-O
XLogP11.21
TPSA123.39 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.59
LogP ≤ 511.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
CID 171057113
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881416
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
CID 108900585
1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95980208
N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33163919
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-bromo-2-methoxyphenyl)ethyl]urea
CID 3702454
1-(3-cyclopropyl-3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 71787561

Frequently Asked Questions

What is the IUPAC name of tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium?
The IUPAC name of tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium (CID 171057100) is tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium.
What is the SMILES notation for tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium?
The canonical SMILES for tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium is C[P+](CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium?
The InChIKey is MWDBQCXSQDVMEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H29F18N6O3P/c1-62(5-2-53-26(59)56-23-11-17(29(35,36)37)8-18(12-23)30(38,39)40,6-3-54-27(60)57-24-13-19(31(41,42)43)9-20(14-24)32(44,45)46)7-4-55-28(61)58-25-15-21(33(47,48)49)10-22(16-25)34(50,51)52/h8-16H,2-7H2,1H3,(H5-,53,54,55,56,57,58,59,60,61)/p+1.
What are the key properties of tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium?
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium has a molecular weight of 943.59 g/mol, XLogP of 11.21, 12 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium is sourced from PubChem (CID 171057100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).