ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate

C17H14FNO2 — CID 102582273

IUPACethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNO2/c1-2-21-17(20)19-16-11-7-14(8-12-16)4-3-13-5-9-15(18)10-6-13/h5-12H,2H2,1H3,(H,19,20)
InChIKeyOKOMUTMXPPAHBK-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.79
Rot. Bonds2

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

ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate (PubChem CID 102582273) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
PubChem CID102582273
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Nameethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNO2/c1-2-21-17(20)19-16-11-7-14(8-12-16)4-3-13-5-9-15(18)10-6-13/h5-12H,2H2,1H3,(H,19,20)
InChIKeyOKOMUTMXPPAHBK-UHFFFAOYSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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ethane;ethyl N-(4-methylphenyl)carbamate
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ethyl N-(4-tert-butylphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate (CID 102582273) is ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate is CCOC(=O)Nc1ccc(C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate?
The InChIKey is OKOMUTMXPPAHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-2-21-17(20)19-16-11-7-14(8-12-16)4-3-13-5-9-15(18)10-6-13/h5-12H,2H2,1H3,(H,19,20).
What are the key properties of ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate?
ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate has a molecular weight of 283.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate is sourced from PubChem (CID 102582273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).