4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane

C23H37F — CID 90733445

IUPAC4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane
SMILESCCC1CCC(C)CC1.Cc1ccc(CC2CCCCC2)cc1F
InChIInChI=1S/C14H19F.C9H18/c1-11-7-8-13(10-14(11)15)9-12-5-3-2-4-6-12;1-3-9-6-4-8(2)5-7-9/h7-8,10,12H,2-6,9H2,1H3;8-9H,3-7H2,1-2H3
InChIKeyWDKXYNDOEICTJN-UHFFFAOYSA-N
MW332.55 g/mol
LogP7.48
Rot. Bonds3

About 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane

4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane (PubChem CID 90733445) has the molecular formula C23H37F and a molecular weight of 332.55 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane
PubChem CID90733445
Molecular FormulaC23H37F
Molecular Weight332.55 g/mol
Exact Mass332.29
IUPAC Name4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane
SMILESCCC1CCC(C)CC1.Cc1ccc(CC2CCCCC2)cc1F
InChIInChI=1S/C14H19F.C9H18/c1-11-7-8-13(10-14(11)15)9-12-5-3-2-4-6-12;1-3-9-6-4-8(2)5-7-9/h7-8,10,12H,2-6,9H2,1H3;8-9H,3-7H2,1-2H3
InChIKeyWDKXYNDOEICTJN-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane?
The IUPAC name of 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane (CID 90733445) is 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane?
The canonical SMILES for 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane is CCC1CCC(C)CC1.Cc1ccc(CC2CCCCC2)cc1F.
What is the InChIKey of 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane?
The InChIKey is WDKXYNDOEICTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F.C9H18/c1-11-7-8-13(10-14(11)15)9-12-5-3-2-4-6-12;1-3-9-6-4-8(2)5-7-9/h7-8,10,12H,2-6,9H2,1H3;8-9H,3-7H2,1-2H3.
What are the key properties of 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane?
4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane has a molecular weight of 332.55 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-fluoro-1-methylbenzene;1-ethyl-4-methylcyclohexane is sourced from PubChem (CID 90733445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).