1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene

C74H111F3N4O7 — CID 157272953

IUPAC1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)nc1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(O)COc1ccc(C(C)(C)C)cn1.COCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO.C18H28N2O.C13H21NO2.C13H20O2.C11H13F3O/c1-17(2,3)15-4-6-16(7-5-15)21-14-18-8-11-19(20,12-9-18)13-10-18;1-16(2,3)14-4-5-15(20-12-14)21-13-17-6-9-18(19,10-7-17)11-8-17;1-12(2,3)10-6-7-11(14-8-10)16-9-13(4,5)15;1-13(2,3)11-5-7-12(8-6-11)15-10-9-14-4;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h4-7H,8-14,20H2,1-3H3;4-5,12H,6-11,13,19H2,1-3H3;6-8,15H,9H2,1-5H3;5-8H,9-10H2,1-4H3;4-7H,1-3H3
InChIKeyAYTFFLAKNDJWHQ-UHFFFAOYSA-N
MW1225.72 g/mol
LogP17.65
Rot. Bonds14

About 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene

1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene (PubChem CID 157272953) has the molecular formula C74H111F3N4O7 and a molecular weight of 1225.72 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene
PubChem CID157272953
Molecular FormulaC74H111F3N4O7
Molecular Weight1225.72 g/mol
Exact Mass1224.84
IUPAC Name1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)nc1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(O)COc1ccc(C(C)(C)C)cn1.COCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO.C18H28N2O.C13H21NO2.C13H20O2.C11H13F3O/c1-17(2,3)15-4-6-16(7-5-15)21-14-18-8-11-19(20,12-9-18)13-10-18;1-16(2,3)14-4-5-15(20-12-14)21-13-17-6-9-18(19,10-7-17)11-8-17;1-12(2,3)10-6-7-11(14-8-10)16-9-13(4,5)15;1-13(2,3)11-5-7-12(8-6-11)15-10-9-14-4;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h4-7H,8-14,20H2,1-3H3;4-5,12H,6-11,13,19H2,1-3H3;6-8,15H,9H2,1-5H3;5-8H,9-10H2,1-4H3;4-7H,1-3H3
InChIKeyAYTFFLAKNDJWHQ-UHFFFAOYSA-N
XLogP17.65
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.72
LogP ≤ 517.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene (CID 157272953) is 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene is CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)nc1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(O)COc1ccc(C(C)(C)C)cn1.COCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene?
The InChIKey is AYTFFLAKNDJWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO.C18H28N2O.C13H21NO2.C13H20O2.C11H13F3O/c1-17(2,3)15-4-6-16(7-5-15)21-14-18-8-11-19(20,12-9-18)13-10-18;1-16(2,3)14-4-5-15(20-12-14)21-13-17-6-9-18(19,10-7-17)11-8-17;1-12(2,3)10-6-7-11(14-8-10)16-9-13(4,5)15;1-13(2,3)11-5-7-12(8-6-11)15-10-9-14-4;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h4-7H,8-14,20H2,1-3H3;4-5,12H,6-11,13,19H2,1-3H3;6-8,15H,9H2,1-5H3;5-8H,9-10H2,1-4H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene?
1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene has a molecular weight of 1225.72 g/mol, XLogP of 17.65, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methoxyethoxy)benzene;4-[(4-tert-butylphenoxy)methyl]bicyclo[2.2.2]octan-1-amine;4-[(5-tert-butyl-2-pyridinyl)oxymethyl]bicyclo[2.2.2]octan-1-amine;1-[(5-tert-butyl-2-pyridinyl)oxy]-2-methylpropan-2-ol;1-tert-butyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 157272953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).