1-(1-deuteriocyclohexyl)-4-methylbenzene

C13H18 — CID 140825549

IUPAC1-(1-deuteriocyclohexyl)-4-methylbenzene
SMILES[2H]C1(c2ccc(C)cc2)CCCCC1
InChIInChI=1S/C13H18/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3/i12D
InChIKeyGDFJTZFSMFVMKX-UQBWLURTSA-N
MW175.29 g/mol
LogP4.04
Rot. Bonds1

About 1-(1-deuteriocyclohexyl)-4-methylbenzene

1-(1-deuteriocyclohexyl)-4-methylbenzene (PubChem CID 140825549) has the molecular formula C13H18 and a molecular weight of 175.29 g/mol. Its IUPAC name is 1-(1-deuteriocyclohexyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-deuteriocyclohexyl)-4-methylbenzene
PubChem CID140825549
Molecular FormulaC13H18
Molecular Weight175.29 g/mol
Exact Mass175.15
IUPAC Name1-(1-deuteriocyclohexyl)-4-methylbenzene
SMILES[2H]C1(c2ccc(C)cc2)CCCCC1
InChIInChI=1S/C13H18/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3/i12D
InChIKeyGDFJTZFSMFVMKX-UQBWLURTSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene
CID 155785049
1-cyclohexyl-4-methylbenzene;toluene
CID 143243711
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441
4-(1-deuteriocyclohexyl)-1-methyl-2-(trideuteriomethyl)benzene
CID 158608280
1-cyclohexyl-4-methylbenzene;methoxymethane
CID 143168317
[6-[4-(1-deuteriocyclohexyl)phenyl]-3-pyridinyl]-trimethylgermane
CID 166574987
2-cyclohexyl-3-(4-methylphenyl)oxaziridine
CID 18541877
1-(4-cyclohexylcyclohexyl)-4-methylbenzene;ethane
CID 91432939
4-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-2-(2-methylphenyl)pyridine
CID 140825856
1-methyl-4-[(1R,2R)-2-(4-methylphenyl)cyclobutyl]benzene
CID 15556691
5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 167365566
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuteriocyclohexyl)-4-methylbenzene?
The IUPAC name of 1-(1-deuteriocyclohexyl)-4-methylbenzene (CID 140825549) is 1-(1-deuteriocyclohexyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-deuteriocyclohexyl)-4-methylbenzene?
The canonical SMILES for 1-(1-deuteriocyclohexyl)-4-methylbenzene is [2H]C1(c2ccc(C)cc2)CCCCC1.
What is the InChIKey of 1-(1-deuteriocyclohexyl)-4-methylbenzene?
The InChIKey is GDFJTZFSMFVMKX-UQBWLURTSA-N. The full InChI is InChI=1S/C13H18/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3/i12D.
What are the key properties of 1-(1-deuteriocyclohexyl)-4-methylbenzene?
1-(1-deuteriocyclohexyl)-4-methylbenzene has a molecular weight of 175.29 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-deuteriocyclohexyl)-4-methylbenzene is sourced from PubChem (CID 140825549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).