1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene

C32H45FO — CID 158784558

IUPAC1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)cc1C.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(F)cc1C(C)C
InChIInChI=1S/C11H16O.C11H16.C10H13F/c1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)10-6-9(11)5-4-8(10)3/h5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3
InChIKeyIRMXRWJSILRUJN-UHFFFAOYSA-N
MW464.71 g/mol
LogP9.81
Rot. Bonds4

About 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene

1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene (PubChem CID 158784558) has the molecular formula C32H45FO and a molecular weight of 464.71 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene
PubChem CID158784558
Molecular FormulaC32H45FO
Molecular Weight464.71 g/mol
Exact Mass464.35
IUPAC Name1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)cc1C.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(F)cc1C(C)C
InChIInChI=1S/C11H16O.C11H16.C10H13F/c1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)10-6-9(11)5-4-8(10)3/h5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3
InChIKeyIRMXRWJSILRUJN-UHFFFAOYSA-N
XLogP9.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.71
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-methyl-2,4-di(propan-2-yl)benzene
CID 158966469
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
2-[bromo-(3-fluoro-4-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 55199736
[(3,5-dimethylphenyl)-(5-fluoro-2-methoxyphenyl)methyl]hydrazine
CID 105330877
methane;tris(1-methyl-2,4-di(propan-2-yl)benzene)
CID 159581876
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261
(3-chloro-4-methoxyphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 63047550
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1,4-dimethylbenzene
CID 63434490
4-[amino-(5-fluoro-2-methoxyphenyl)methyl]aniline
CID 116936753
1-[(3,5-dimethylphenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 4202298

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene?
The IUPAC name of 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene (CID 158784558) is 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene is COc1ccc(C(C)C)cc1C.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(F)cc1C(C)C.
What is the InChIKey of 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene?
The InChIKey is IRMXRWJSILRUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C11H16.C10H13F/c1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)10-6-9(11)5-4-8(10)3/h5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3.
What are the key properties of 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene?
1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene has a molecular weight of 464.71 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 158784558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).