benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate

C17H16FNO3 — CID 86242111

IUPACbenzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate
SMILESO=C(NCCC(=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C17H16FNO3/c18-15-8-6-14(7-9-15)16(20)10-11-19-17(21)22-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,21)
InChIKeyKXOGLQLBTAESFX-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.32
Rot. Bonds6

About benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate

benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate (PubChem CID 86242111) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate
PubChem CID86242111
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Namebenzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate
SMILESO=C(NCCC(=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C17H16FNO3/c18-15-8-6-14(7-9-15)16(20)10-11-19-17(21)22-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,21)
InChIKeyKXOGLQLBTAESFX-UHFFFAOYSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate (CID 86242111) is benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate is O=C(NCCC(=O)c1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate?
The InChIKey is KXOGLQLBTAESFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-15-8-6-14(7-9-15)16(20)10-11-19-17(21)22-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,21).
What are the key properties of benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate?
benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate has a molecular weight of 301.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 86242111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).