(4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate

C11H8BrF5O3 — CID 91732705

IUPAC(4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1cc(Br)ccc1COC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8BrF5O3/c1-19-8-4-7(12)3-2-6(8)5-20-9(18)10(13,14)11(15,16)17/h2-4H,5H2,1H3
InChIKeyNMFXCLDODRDPAL-UHFFFAOYSA-N
MW363.08 g/mol
LogP3.70
Rot. Bonds4

About (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate

(4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91732705) has the molecular formula C11H8BrF5O3 and a molecular weight of 363.08 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91732705
Molecular FormulaC11H8BrF5O3
Molecular Weight363.08 g/mol
Exact Mass361.96
IUPAC Name(4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1cc(Br)ccc1COC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8BrF5O3/c1-19-8-4-7(12)3-2-6(8)5-20-9(18)10(13,14)11(15,16)17/h2-4H,5H2,1H3
InChIKeyNMFXCLDODRDPAL-UHFFFAOYSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.08
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-methoxybenzyl alcohol
CID 15128243
4-Bromo-2-methoxy-1-methylbenzene
CID 14643080
Methyl 4-bromo-2-fluoro-6-methoxybenzoate
CID 68279022
Methyl 4-bromo-2-(trifluoromethoxy)benzoate
CID 16665571
4-Bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
[4-Bromo-2-(trifluoromethoxy)phenyl]methanol
CID 45789872
Methyl 4-bromo-2-(difluoromethoxy)benzoate
CID 58959352
4-Bromo-1-(bromomethyl)-2-(trifluoromethoxy)benzene
CID 66622345
4-Bromo-2-methoxy-1-(trifluoromethyl)benzene
CID 68990569
2-Bromo-6-methoxybenzotrifluoride
CID 73554513
2-Methoxybenzyl alcohol, trifluoroacetate
CID 91699606
ethyl (E)-4-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-enoate
CID 68849021

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate (CID 91732705) is (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate is COc1cc(Br)ccc1COC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is NMFXCLDODRDPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O3/c1-19-8-4-7(12)3-2-6(8)5-20-9(18)10(13,14)11(15,16)17/h2-4H,5H2,1H3.
What are the key properties of (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
(4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 363.08 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)methyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91732705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).