[2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate

C19H18BrF2NO4 — CID 122366304

IUPAC[2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(CN(CC(F)(F)Br)C(=O)c2ccccc2OC(C)=O)cc1
InChIInChI=1S/C19H18BrF2NO4/c1-13(24)27-17-6-4-3-5-16(17)18(25)23(12-19(20,21)22)11-14-7-9-15(26-2)10-8-14/h3-10H,11-12H2,1-2H3
InChIKeyYBNIRUWIODQQSX-UHFFFAOYSA-N
MW442.26 g/mol
LogP4.25
Rot. Bonds7

About [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate

[2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate (PubChem CID 122366304) has the molecular formula C19H18BrF2NO4 and a molecular weight of 442.26 g/mol. Its IUPAC name is [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate
PubChem CID122366304
Molecular FormulaC19H18BrF2NO4
Molecular Weight442.26 g/mol
Exact Mass441.04
IUPAC Name[2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(CN(CC(F)(F)Br)C(=O)c2ccccc2OC(C)=O)cc1
InChIInChI=1S/C19H18BrF2NO4/c1-13(24)27-17-6-4-3-5-16(17)18(25)23(12-19(20,21)22)11-14-7-9-15(26-2)10-8-14/h3-10H,11-12H2,1-2H3
InChIKeyYBNIRUWIODQQSX-UHFFFAOYSA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(4-methoxyphenyl)methyl]-2-prop-2-enoxybenzamide
CID 112817432
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate
CID 3362935
N-[(4-fluorophenyl)methyl]-2-methoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3498631
2-ethoxy-N-[2-[ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 55593757
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60631214
N-[2-(2-methoxyphenyl)ethyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 42773961
2-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 55555108
[2-(diethylcarbamoyl)phenyl] N,N-dipropylcarbamate
CID 122517572
N-benzyl-N-ethyl-2-fluoro-4-methoxybenzamide
CID 103602990
[2-(diethylcarbamoyl)phenyl] N,N-dimethylcarbamate
CID 122517571

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate (CID 122366304) is [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate is COc1ccc(CN(CC(F)(F)Br)C(=O)c2ccccc2OC(C)=O)cc1.
What is the InChIKey of [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate?
The InChIKey is YBNIRUWIODQQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2NO4/c1-13(24)27-17-6-4-3-5-16(17)18(25)23(12-19(20,21)22)11-14-7-9-15(26-2)10-8-14/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate?
[2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate has a molecular weight of 442.26 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-2,2-difluoroethyl)-[(4-methoxyphenyl)methyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 122366304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).