ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate

C13H18FNO3 — CID 59012181

IUPACethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate
SMILESCCOC(=O)NCC(CCO)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-2-18-13(17)15-9-11(7-8-16)10-3-5-12(14)6-4-10/h3-6,11,16H,2,7-9H2,1H3,(H,15,17)
InChIKeyMLTNELRLXMIPJO-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.04
Rot. Bonds6

About ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate

ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate (PubChem CID 59012181) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate
PubChem CID59012181
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nameethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate
SMILESCCOC(=O)NCC(CCO)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-2-18-13(17)15-9-11(7-8-16)10-3-5-12(14)6-4-10/h3-6,11,16H,2,7-9H2,1H3,(H,15,17)
InChIKeyMLTNELRLXMIPJO-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate?
The IUPAC name of ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate (CID 59012181) is ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate is CCOC(=O)NCC(CCO)c1ccc(F)cc1.
What is the InChIKey of ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate?
The InChIKey is MLTNELRLXMIPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-2-18-13(17)15-9-11(7-8-16)10-3-5-12(14)6-4-10/h3-6,11,16H,2,7-9H2,1H3,(H,15,17).
What are the key properties of ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate?
ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate has a molecular weight of 255.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-fluorophenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59012181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).