2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine

C21H19F6N3O2 — CID 13050574

IUPAC2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine
SMILESCOc1ccc(-c2nc(C(N)(C(F)(F)F)C(F)(F)F)n(C)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H19F6N3O2/c1-30-17(13-6-10-15(32-3)11-7-13)16(12-4-8-14(31-2)9-5-12)29-18(30)19(28,20(22,23)24)21(25,26)27/h4-11H,28H2,1-3H3
InChIKeyQWBBNANFPISGNR-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.05
Rot. Bonds5

About 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine

2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine (PubChem CID 13050574) has the molecular formula C21H19F6N3O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine.

Molecular Properties

Compound Name2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine
PubChem CID13050574
Molecular FormulaC21H19F6N3O2
Molecular Weight459.39 g/mol
Exact Mass459.14
IUPAC Name2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine
SMILESCOc1ccc(-c2nc(C(N)(C(F)(F)F)C(F)(F)F)n(C)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H19F6N3O2/c1-30-17(13-6-10-15(32-3)11-7-13)16(12-4-8-14(31-2)9-5-12)29-18(30)19(28,20(22,23)24)21(25,26)27/h4-11H,28H2,1-3H3
InChIKeyQWBBNANFPISGNR-UHFFFAOYSA-N
XLogP5.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis(4-methoxyphenyl)-1-methyl-4-[4-(trifluoromethyl)phenyl]imidazole
CID 53244019
3,6-bis(4-methoxyphenyl)-4,5-bis(trifluoromethyl)pyridazine
CID 15369983
2,3-bis(4-methoxyphenyl)-5,6-dimethylpyrazine
CID 14100167
5-(4-fluorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)imidazole
CID 18463709
3-(4-methoxyphenyl)-1-methyl-5-phenyl-4-[4-(trifluoromethyl)phenyl]pyrazole
CID 132940971
2,3,4,5-tetrafluoro-6-(4-methoxyphenyl)pyridine
CID 102219519
4-chloro-5-(4-methoxyphenyl)-1-methylpyrazol-3-amine
CID 83912296
4-bromo-5-(4-methoxyphenyl)-2-methyl-1-(trifluoromethyl)imidazole
CID 177241284
5-(4-methoxyphenyl)-1-methylpyrazol-4-amine
CID 28803590
5-(4-methoxyphenyl)-3-methyltriazol-4-amine
CID 83638320
2-[2-tert-butylsulfanyl-1-methoxy-2-methyl-1-(1-methyl-4,5-diphenylimidazol-2-yl)propyl]-1-methyl-4,5-diphenylimidazole
CID 101435291
2,3,8,9-tetrakis(4-methoxyphenyl)pyrazino[2,3-f]quinoxaline
CID 15620164

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine?
The IUPAC name of 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine (CID 13050574) is 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine.
What is the SMILES notation for 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine?
The canonical SMILES for 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine is COc1ccc(-c2nc(C(N)(C(F)(F)F)C(F)(F)F)n(C)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine?
The InChIKey is QWBBNANFPISGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O2/c1-30-17(13-6-10-15(32-3)11-7-13)16(12-4-8-14(31-2)9-5-12)29-18(30)19(28,20(22,23)24)21(25,26)27/h4-11H,28H2,1-3H3.
What are the key properties of 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine?
2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine has a molecular weight of 459.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-amine is sourced from PubChem (CID 13050574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).