1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene

C41H58F3N3O — CID 159829871

IUPAC1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene
SMILESCC(C)C(C)c1ncccn1.CC(C)CCc1ccccn1.CC(C)Cc1ccccc1C(F)(F)F.COc1ccccc1CC(C)C
InChIInChI=1S/C11H13F3.C11H16O.C10H15N.C9H14N2/c1-8(2)7-9-5-3-4-6-10(9)11(12,13)14;1-9(2)8-10-6-4-5-7-11(10)12-3;1-9(2)6-7-10-5-3-4-8-11-10;1-7(2)8(3)9-10-5-4-6-11-9/h3-6,8H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-5,8-9H,6-7H2,1-2H3;4-8H,1-3H3
InChIKeyNNIAVYMLZBIDEC-UHFFFAOYSA-N
MW665.93 g/mol
LogP11.70
Rot. Bonds10

About 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene

1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene (PubChem CID 159829871) has the molecular formula C41H58F3N3O and a molecular weight of 665.93 g/mol. Its IUPAC name is 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene
PubChem CID159829871
Molecular FormulaC41H58F3N3O
Molecular Weight665.93 g/mol
Exact Mass665.45
IUPAC Name1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene
SMILESCC(C)C(C)c1ncccn1.CC(C)CCc1ccccn1.CC(C)Cc1ccccc1C(F)(F)F.COc1ccccc1CC(C)C
InChIInChI=1S/C11H13F3.C11H16O.C10H15N.C9H14N2/c1-8(2)7-9-5-3-4-6-10(9)11(12,13)14;1-9(2)8-10-6-4-5-7-11(10)12-3;1-9(2)6-7-10-5-3-4-8-11-10;1-7(2)8(3)9-10-5-4-6-11-9/h3-6,8H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-5,8-9H,6-7H2,1-2H3;4-8H,1-3H3
InChIKeyNNIAVYMLZBIDEC-UHFFFAOYSA-N
XLogP11.70
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.93
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
6-Ethyl-5-{3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149550
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
6-Ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
5-[3-(3-Methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 71560291
3-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 9976219
8-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10384316
5-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10406636
7-({6-[4-(Trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)isoquinoline
CID 10429017
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
cis-1-(4-(2-Methoxyphenyl)cyclohexyl)-4-(pyridin-2-yl)piperazine
CID 10871856
6-Ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 118753247

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene (CID 159829871) is 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene is CC(C)C(C)c1ncccn1.CC(C)CCc1ccccn1.CC(C)Cc1ccccc1C(F)(F)F.COc1ccccc1CC(C)C.
What is the InChIKey of 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene?
The InChIKey is NNIAVYMLZBIDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C11H16O.C10H15N.C9H14N2/c1-8(2)7-9-5-3-4-6-10(9)11(12,13)14;1-9(2)8-10-6-4-5-7-11(10)12-3;1-9(2)6-7-10-5-3-4-8-11-10;1-7(2)8(3)9-10-5-4-6-11-9/h3-6,8H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-5,8-9H,6-7H2,1-2H3;4-8H,1-3H3.
What are the key properties of 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene?
1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene has a molecular weight of 665.93 g/mol, XLogP of 11.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(2-methylpropyl)benzene;2-(3-methylbutan-2-yl)pyrimidine;2-(3-methylbutyl)pyridine;1-(2-methylpropyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 159829871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).