4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene

C113H153F6N3O7 — CID 158547281

IUPAC4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cc(C(C)(C)C)ccc1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1OCc1ccccc1
InChIInChI=1S/C18H22O.C12H16O2.C12H18O.C11H13F3O.C11H13F3.C11H16.C10H15N.C10H14O2.2C9H13N/c1-14-10-11-16(18(2,3)4)12-17(14)19-13-15-8-6-5-7-9-15;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-4-5-8(11)9(12)6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h5-12H,13H2,1-4H3;4-5,8H,6-7H2,1-3H3;6-8H,1-5H3;4-7H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;4-7H,11H2,1-3H3;4-6,11-12H,1-3H3;2*4-7H,1-3H3
InChIKeyHPGVTWWBCIKUIM-UHFFFAOYSA-N
MW1779.47 g/mol
LogP31.83
Rot. Bonds5

About 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene

4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene (PubChem CID 158547281) has the molecular formula C113H153F6N3O7 and a molecular weight of 1779.47 g/mol. Its IUPAC name is 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene
PubChem CID158547281
Molecular FormulaC113H153F6N3O7
Molecular Weight1779.47 g/mol
Exact Mass1778.16
IUPAC Name4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cc(C(C)(C)C)ccc1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1OCc1ccccc1
InChIInChI=1S/C18H22O.C12H16O2.C12H18O.C11H13F3O.C11H13F3.C11H16.C10H15N.C10H14O2.2C9H13N/c1-14-10-11-16(18(2,3)4)12-17(14)19-13-15-8-6-5-7-9-15;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-4-5-8(11)9(12)6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h5-12H,13H2,1-4H3;4-5,8H,6-7H2,1-3H3;6-8H,1-5H3;4-7H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;4-7H,11H2,1-3H3;4-6,11-12H,1-3H3;2*4-7H,1-3H3
InChIKeyHPGVTWWBCIKUIM-UHFFFAOYSA-N
XLogP31.83
TPSA138.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001779.47
LogP ≤ 531.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene (CID 158547281) is 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene is CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)c(O)c1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cc(C(C)(C)C)ccc1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1OCc1ccccc1.
What is the InChIKey of 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene?
The InChIKey is HPGVTWWBCIKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O.C12H16O2.C12H18O.C11H13F3O.C11H13F3.C11H16.C10H15N.C10H14O2.2C9H13N/c1-14-10-11-16(18(2,3)4)12-17(14)19-13-15-8-6-5-7-9-15;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-4-5-8(11)9(12)6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h5-12H,13H2,1-4H3;4-5,8H,6-7H2,1-3H3;6-8H,1-5H3;4-7H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;4-7H,11H2,1-3H3;4-6,11-12H,1-3H3;2*4-7H,1-3H3.
What are the key properties of 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene?
4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene has a molecular weight of 1779.47 g/mol, XLogP of 31.83, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylaniline;4-tert-butylbenzene-1,2-diol;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxy-1-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-phenylmethoxybenzene;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 158547281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).