1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine

C68H80F4N4O — CID 157375839

IUPAC1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine
SMILESCC(C)(C)c1cccc(-c2ccc(C(C)(F)F)cc2)c1.COc1ncc(-c2ccc(C(C)(C)C)cc2)cn1.Cc1cc(-c2ccc(C(C)(F)F)cc2)cc(C)c1C(C)(C)C.Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C20H24F2.C18H20F2.C15H18N2O.C15H18N2/c1-13-11-16(12-14(2)18(13)19(3,4)5)15-7-9-17(10-8-15)20(6,21)22;1-17(2,3)16-7-5-6-14(12-16)13-8-10-15(11-9-13)18(4,19)20;1-15(2,3)13-7-5-11(6-8-13)12-9-16-14(18-4)17-10-12;1-11-9-16-14(17-10-11)12-5-7-13(8-6-12)15(2,3)4/h7-12H,1-6H3;5-12H,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyBKHXNTCBTKKKGN-UHFFFAOYSA-N
MW1045.41 g/mol
LogP19.34
Rot. Bonds7

About 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine

1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine (PubChem CID 157375839) has the molecular formula C68H80F4N4O and a molecular weight of 1045.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine
PubChem CID157375839
Molecular FormulaC68H80F4N4O
Molecular Weight1045.41 g/mol
Exact Mass1044.63
IUPAC Name1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine
SMILESCC(C)(C)c1cccc(-c2ccc(C(C)(F)F)cc2)c1.COc1ncc(-c2ccc(C(C)(C)C)cc2)cn1.Cc1cc(-c2ccc(C(C)(F)F)cc2)cc(C)c1C(C)(C)C.Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C20H24F2.C18H20F2.C15H18N2O.C15H18N2/c1-13-11-16(12-14(2)18(13)19(3,4)5)15-7-9-17(10-8-15)20(6,21)22;1-17(2,3)16-7-5-6-14(12-16)13-8-10-15(11-9-13)18(4,19)20;1-15(2,3)13-7-5-11(6-8-13)12-9-16-14(18-4)17-10-12;1-11-9-16-14(17-10-11)12-5-7-13(8-6-12)15(2,3)4/h7-12H,1-6H3;5-12H,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyBKHXNTCBTKKKGN-UHFFFAOYSA-N
XLogP19.34
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.41
LogP ≤ 519.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine with MolForge

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Related Compounds

5-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 101484200
2-tert-butyl-5-(3-tert-butylphenyl)-1,3-dimethylbenzene
CID 153279790
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
5-(4-tert-butylphenyl)-2-(4-fluorophenyl)pyrimidine
CID 101484197
4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]phenyl]-N,N-bis(4-tert-butylphenyl)aniline
CID 155784369
4-(3-tert-butylphenyl)-1,2-dimethylbenzene
CID 59105932
1-(2-fluoropropan-2-yl)-3-(4-methylphenyl)benzene
CID 143454027
5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
CID 21044112
5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane
CID 160558757
2-tert-butyl-5-(3-tert-butylphenyl)pyridine
CID 90148532

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine?
The IUPAC name of 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine (CID 157375839) is 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine.
What is the SMILES notation for 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine?
The canonical SMILES for 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine is CC(C)(C)c1cccc(-c2ccc(C(C)(F)F)cc2)c1.COc1ncc(-c2ccc(C(C)(C)C)cc2)cn1.Cc1cc(-c2ccc(C(C)(F)F)cc2)cc(C)c1C(C)(C)C.Cc1cnc(-c2ccc(C(C)(C)C)cc2)nc1.
What is the InChIKey of 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine?
The InChIKey is BKHXNTCBTKKKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2.C18H20F2.C15H18N2O.C15H18N2/c1-13-11-16(12-14(2)18(13)19(3,4)5)15-7-9-17(10-8-15)20(6,21)22;1-17(2,3)16-7-5-6-14(12-16)13-8-10-15(11-9-13)18(4,19)20;1-15(2,3)13-7-5-11(6-8-13)12-9-16-14(18-4)17-10-12;1-11-9-16-14(17-10-11)12-5-7-13(8-6-12)15(2,3)4/h7-12H,1-6H3;5-12H,1-4H3;5-10H,1-4H3;5-10H,1-4H3.
What are the key properties of 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine?
1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine has a molecular weight of 1045.41 g/mol, XLogP of 19.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(1,1-difluoroethyl)phenyl]benzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;5-(4-tert-butylphenyl)-2-methoxypyrimidine;2-(4-tert-butylphenyl)-5-methylpyrimidine is sourced from PubChem (CID 157375839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).