dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate

C24H22F6N4O4 — CID 53487944

IUPACdipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate
SMILESCCCOC(=O)N1C(c2ccc(C(F)(F)F)cc2)=NN=C(c2ccc(C(F)(F)F)cc2)N1C(=O)OCCC
InChIInChI=1S/C24H22F6N4O4/c1-3-13-37-21(35)33-19(15-5-9-17(10-6-15)23(25,26)27)31-32-20(34(33)22(36)38-14-4-2)16-7-11-18(12-8-16)24(28,29)30/h5-12H,3-4,13-14H2,1-2H3
InChIKeyQLUUBINWOQNUPQ-UHFFFAOYSA-N
MW544.45 g/mol
LogP6.46
Rot. Bonds6

About dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate

dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate (PubChem CID 53487944) has the molecular formula C24H22F6N4O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate
PubChem CID53487944
Molecular FormulaC24H22F6N4O4
Molecular Weight544.45 g/mol
Exact Mass544.15
IUPAC Namedipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate
SMILESCCCOC(=O)N1C(c2ccc(C(F)(F)F)cc2)=NN=C(c2ccc(C(F)(F)F)cc2)N1C(=O)OCCC
InChIInChI=1S/C24H22F6N4O4/c1-3-13-37-21(35)33-19(15-5-9-17(10-6-15)23(25,26)27)31-32-20(34(33)22(36)38-14-4-2)16-7-11-18(12-8-16)24(28,29)30/h5-12H,3-4,13-14H2,1-2H3
InChIKeyQLUUBINWOQNUPQ-UHFFFAOYSA-N
XLogP6.46
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethoxy)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 79673463
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CID 135222439
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
butyl (4R)-3-iodo-4-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952907
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
6-propoxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 90399213
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479

Frequently Asked Questions

What is the IUPAC name of dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate?
The IUPAC name of dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate (CID 53487944) is dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate.
What is the SMILES notation for dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate?
The canonical SMILES for dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate is CCCOC(=O)N1C(c2ccc(C(F)(F)F)cc2)=NN=C(c2ccc(C(F)(F)F)cc2)N1C(=O)OCCC.
What is the InChIKey of dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate?
The InChIKey is QLUUBINWOQNUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4O4/c1-3-13-37-21(35)33-19(15-5-9-17(10-6-15)23(25,26)27)31-32-20(34(33)22(36)38-14-4-2)16-7-11-18(12-8-16)24(28,29)30/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate?
dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate has a molecular weight of 544.45 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 3,6-bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazine-1,2-dicarboxylate is sourced from PubChem (CID 53487944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).