ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium

C15H20FN2O2+ — CID 10356198

IUPACethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium
SMILESCC[N+](C)(C)CC#CCOC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O2/c1-4-18(2,3)11-5-6-12-20-15(19)17-14-9-7-13(16)8-10-14/h7-10H,4,11-12H2,1-3H3/p+1
InChIKeyYIHGHXAIBRPLNB-UHFFFAOYSA-O
MW279.33 g/mol
LogP2.47
Rot. Bonds4

About ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium

ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium (PubChem CID 10356198) has the molecular formula C15H20FN2O2+ and a molecular weight of 279.33 g/mol. Its IUPAC name is ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium
PubChem CID10356198
Molecular FormulaC15H20FN2O2+
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC Nameethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium
SMILESCC[N+](C)(C)CC#CCOC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O2/c1-4-18(2,3)11-5-6-12-20-15(19)17-14-9-7-13(16)8-10-14/h7-10H,4,11-12H2,1-3H3/p+1
InChIKeyYIHGHXAIBRPLNB-UHFFFAOYSA-O
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[ethyl(dimethyl)azaniumyl]but-2-ynoxy]-N-(4-fluorophenyl)methanimidate
CID 10356197
ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
CID 102582273
ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 9038153
[(2R)-2-methylsulfanylpropyl] N-(4-fluorophenyl)carbamate
CID 137477163
ethyl N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 26692275
prop-2-ynyl N-(4-prop-1-ynylphenyl)carbamate
CID 123939699
2-(propan-2-ylamino)ethyl N-(4-fluorophenyl)carbamate
CID 79338343
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
[amino(propylsulfanyl)phosphoryl] N-(4-fluorophenyl)carbamate
CID 70584196
pyridin-4-ylmethyl N-(4-fluorophenyl)carbamate
CID 21001
ethyl N-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]carbamate
CID 60515778
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
CID 47981222

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium?
The IUPAC name of ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium (CID 10356198) is ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium.
What is the SMILES notation for ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium?
The canonical SMILES for ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium is CC[N+](C)(C)CC#CCOC(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium?
The InChIKey is YIHGHXAIBRPLNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19FN2O2/c1-4-18(2,3)11-5-6-12-20-15(19)17-14-9-7-13(16)8-10-14/h7-10H,4,11-12H2,1-3H3/p+1.
What are the key properties of ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium?
ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium has a molecular weight of 279.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[(4-fluorophenyl)carbamoyloxy]but-2-ynyl]-dimethylazanium is sourced from PubChem (CID 10356198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).