benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate

C20H20FNO3 — CID 59226032

IUPACbenzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate
SMILESO=C1CCC(NC(=O)OCc2ccccc2)(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FNO3/c21-17-8-6-16(7-9-17)20(12-10-18(23)11-13-20)22-19(24)25-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,22,24)
InChIKeyPBMBNAXQWNGWJH-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.09
Rot. Bonds4

About benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate

benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate (PubChem CID 59226032) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate
PubChem CID59226032
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Namebenzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate
SMILESO=C1CCC(NC(=O)OCc2ccccc2)(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FNO3/c21-17-8-6-16(7-9-17)20(12-10-18(23)11-13-20)22-19(24)25-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,22,24)
InChIKeyPBMBNAXQWNGWJH-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate?
The IUPAC name of benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate (CID 59226032) is benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate?
The canonical SMILES for benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate is O=C1CCC(NC(=O)OCc2ccccc2)(c2ccc(F)cc2)CC1.
What is the InChIKey of benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate?
The InChIKey is PBMBNAXQWNGWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c21-17-8-6-16(7-9-17)20(12-10-18(23)11-13-20)22-19(24)25-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,22,24).
What are the key properties of benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate?
benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate has a molecular weight of 341.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-fluorophenyl)-4-oxocyclohexyl]carbamate is sourced from PubChem (CID 59226032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).