[4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate

C18H17BrClFN2O3 — CID 2804735

IUPAC[4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17BrClFN2O3/c1-3-23(4-2)18(25)26-16-8-5-11(19)9-13(16)17(24)22-12-6-7-15(21)14(20)10-12/h5-10H,3-4H2,1-2H3,(H,22,24)
InChIKeyZISKKBFWSDZBEW-UHFFFAOYSA-N
MW443.70 g/mol
LogP5.33
Rot. Bonds5

About [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate

[4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate (PubChem CID 2804735) has the molecular formula C18H17BrClFN2O3 and a molecular weight of 443.70 g/mol. Its IUPAC name is [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate
PubChem CID2804735
Molecular FormulaC18H17BrClFN2O3
Molecular Weight443.70 g/mol
Exact Mass442.01
IUPAC Name[4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17BrClFN2O3/c1-3-23(4-2)18(25)26-16-8-5-11(19)9-13(16)17(24)22-12-6-7-15(21)14(20)10-12/h5-10H,3-4H2,1-2H3,(H,22,24)
InChIKeyZISKKBFWSDZBEW-UHFFFAOYSA-N
XLogP5.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(3-chloro-4-fluorophenyl)-2-sulfanylbenzamide
CID 107021994
5-bromo-N-(4-chlorophenyl)-2-propoxybenzamide
CID 17351377
5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide
CID 102358373
5-bromo-2-chloro-N-[4-(diethylcarbamoyl)phenyl]benzamide
CID 2603913
5-bromo-N-[4-(diethylcarbamoyl)phenyl]-2-methoxybenzamide
CID 17196839
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
5-bromo-N-(3-chloro-4-methylphenyl)-2-(2-methoxyethoxy)benzamide
CID 17357254
5-bromo-N-(4-chloro-3-hydroxyphenyl)-2-fluorobenzamide
CID 64786910
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
N-(3-chloro-4-fluorophenyl)-3,4-diethoxybenzamide
CID 3371739
N-(3-chloro-4-fluorophenyl)-2,4-dimethoxybenzamide
CID 4674672
[4-chloro-2-[(4-fluorophenyl)carbamoyl]phenyl] N,N-dimethylcarbamate
CID 118707131

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate?
The IUPAC name of [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate (CID 2804735) is [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate.
What is the SMILES notation for [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate?
The canonical SMILES for [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc(Br)cc1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate?
The InChIKey is ZISKKBFWSDZBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN2O3/c1-3-23(4-2)18(25)26-16-8-5-11(19)9-13(16)17(24)22-12-6-7-15(21)14(20)10-12/h5-10H,3-4H2,1-2H3,(H,22,24).
What are the key properties of [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate?
[4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate has a molecular weight of 443.70 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate is sourced from PubChem (CID 2804735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).