3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide

C19H18BrFO2 — CID 121367519

IUPAC3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
SMILESCc1cc(C)c(OCc2c(C(=O)Br)cccc2C2CC2)cc1F
InChIInChI=1S/C19H18BrFO2/c1-11-8-12(2)18(9-17(11)21)23-10-16-14(13-6-7-13)4-3-5-15(16)19(20)22/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeySAYPOFVJYVRQGX-UHFFFAOYSA-N
MW377.25 g/mol
LogP5.43
Rot. Bonds5

About 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide

3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide (PubChem CID 121367519) has the molecular formula C19H18BrFO2 and a molecular weight of 377.25 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide.

Molecular Properties

Compound Name3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
PubChem CID121367519
Molecular FormulaC19H18BrFO2
Molecular Weight377.25 g/mol
Exact Mass376.05
IUPAC Name3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
SMILESCc1cc(C)c(OCc2c(C(=O)Br)cccc2C2CC2)cc1F
InChIInChI=1S/C19H18BrFO2/c1-11-8-12(2)18(9-17(11)21)23-10-16-14(13-6-7-13)4-3-5-15(16)19(20)22/h3-5,8-9,13H,6-7,10H2,1-2H3
InChIKeySAYPOFVJYVRQGX-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.25
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367560
methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367539
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
S-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] ethanethioate
CID 122646349
[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645562
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
CID 121367503
1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 129039023
3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;bis(3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride)
CID 159284402
N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039138
N-[3-cyclopropyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126588218

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide?
The IUPAC name of 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide (CID 121367519) is 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide.
What is the SMILES notation for 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide?
The canonical SMILES for 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide is Cc1cc(C)c(OCc2c(C(=O)Br)cccc2C2CC2)cc1F.
What is the InChIKey of 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide?
The InChIKey is SAYPOFVJYVRQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO2/c1-11-8-12(2)18(9-17(11)21)23-10-16-14(13-6-7-13)4-3-5-15(16)19(20)22/h3-5,8-9,13H,6-7,10H2,1-2H3.
What are the key properties of 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide?
3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide has a molecular weight of 377.25 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide is sourced from PubChem (CID 121367519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).