N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride

C10H10BrClFNO2 — CID 22151022

IUPACN-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride
SMILESCC(C)Oc1cc(N(F)C(=O)Cl)ccc1Br
InChIInChI=1S/C10H10BrClFNO2/c1-6(2)16-9-5-7(3-4-8(9)11)14(13)10(12)15/h3-6H,1-2H3
InChIKeyABAAQVDSLLRVDA-UHFFFAOYSA-N
MW310.55 g/mol
LogP4.29
Rot. Bonds3

About N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride

N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride (PubChem CID 22151022) has the molecular formula C10H10BrClFNO2 and a molecular weight of 310.55 g/mol. Its IUPAC name is N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride.

Molecular Properties

Compound NameN-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride
PubChem CID22151022
Molecular FormulaC10H10BrClFNO2
Molecular Weight310.55 g/mol
Exact Mass308.96
IUPAC NameN-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride
SMILESCC(C)Oc1cc(N(F)C(=O)Cl)ccc1Br
InChIInChI=1S/C10H10BrClFNO2/c1-6(2)16-9-5-7(3-4-8(9)11)14(13)10(12)15/h3-6H,1-2H3
InChIKeyABAAQVDSLLRVDA-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N,N-dimethyl-3-propan-2-yloxybenzamide
CID 131254878
2-bromo-N-(4-bromo-3-propan-2-yloxyphenyl)acetamide
CID 19882836
1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
CID 125116613
1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene
CID 164894461
6-bromo-2-fluoro-3-propan-2-yloxyphenol
CID 146035495
methyl (2S)-2-(2-bromo-5-fluorophenoxy)propanoate
CID 103338122
N-(4-bromo-3-propan-2-yloxyphenyl)sulfanyl-N-methylmethanamine
CID 143085003
2-(2-bromo-5-fluorophenoxy)-N,N-diethylpropanamide
CID 81494846
2-(2-bromo-5-fluorophenoxy)-N-propan-2-ylpropanamide
CID 81496333
methyl 5-bromo-8-fluoro-4-propan-2-yloxyquinoline-2-carboxylate
CID 102942028
N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide
CID 19844846
3-bromo-N-ethyl-N-phenyl-4-propan-2-yloxybenzamide
CID 17355153

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride?
The IUPAC name of N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride (CID 22151022) is N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride.
What is the SMILES notation for N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride?
The canonical SMILES for N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride is CC(C)Oc1cc(N(F)C(=O)Cl)ccc1Br.
What is the InChIKey of N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride?
The InChIKey is ABAAQVDSLLRVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClFNO2/c1-6(2)16-9-5-7(3-4-8(9)11)14(13)10(12)15/h3-6H,1-2H3.
What are the key properties of N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride?
N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride has a molecular weight of 310.55 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-propan-2-yloxyphenyl)-N-fluorocarbamoyl chloride is sourced from PubChem (CID 22151022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).