2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide

C22H22BrFN2O2 — CID 141107117

IUPAC2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide
SMILES[Br-].[NH3+]CCc1ccccc1OC(=O)Nc1ccc(Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O2.BrH/c23-19-9-5-16(6-10-19)15-17-7-11-20(12-8-17)25-22(26)27-21-4-2-1-3-18(21)13-14-24;/h1-12H,13-15,24H2,(H,25,26);1H
InChIKeyVRXSPZNDCUEODW-UHFFFAOYSA-N
MW445.33 g/mol
LogP0.82
Rot. Bonds6

About 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide

2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide (PubChem CID 141107117) has the molecular formula C22H22BrFN2O2 and a molecular weight of 445.33 g/mol. Its IUPAC name is 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide.

Molecular Properties

Compound Name2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide
PubChem CID141107117
Molecular FormulaC22H22BrFN2O2
Molecular Weight445.33 g/mol
Exact Mass444.08
IUPAC Name2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide
SMILES[Br-].[NH3+]CCc1ccccc1OC(=O)Nc1ccc(Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O2.BrH/c23-19-9-5-16(6-10-19)15-17-7-11-20(12-8-17)25-22(26)27-21-4-2-1-3-18(21)13-14-24;/h1-12H,13-15,24H2,(H,25,26);1H
InChIKeyVRXSPZNDCUEODW-UHFFFAOYSA-N
XLogP0.82
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide?
The IUPAC name of 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide (CID 141107117) is 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide.
What is the SMILES notation for 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide?
The canonical SMILES for 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide is [Br-].[NH3+]CCc1ccccc1OC(=O)Nc1ccc(Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide?
The InChIKey is VRXSPZNDCUEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2.BrH/c23-19-9-5-16(6-10-19)15-17-7-11-20(12-8-17)25-22(26)27-21-4-2-1-3-18(21)13-14-24;/h1-12H,13-15,24H2,(H,25,26);1H.
What are the key properties of 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide?
2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide has a molecular weight of 445.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-fluorophenyl)methyl]phenyl]carbamoyloxy]phenyl]ethylazanium bromide is sourced from PubChem (CID 141107117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).