propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate

C19H18BrF3O3 — CID 121367605

IUPACpropan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCc1ccc(OCc2c(Br)cccc2C(=O)OC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C19H18BrF3O3/c1-11(2)26-18(24)13-5-4-6-16(20)14(13)10-25-17-8-7-12(3)9-15(17)19(21,22)23/h4-9,11H,10H2,1-3H3
InChIKeyHWIWNYQFJBTFCF-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.92
Rot. Bonds5

About propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate

propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 121367605) has the molecular formula C19H18BrF3O3 and a molecular weight of 431.25 g/mol. Its IUPAC name is propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID121367605
Molecular FormulaC19H18BrF3O3
Molecular Weight431.25 g/mol
Exact Mass430.04
IUPAC Namepropan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCc1ccc(OCc2c(Br)cccc2C(=O)OC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C19H18BrF3O3/c1-11(2)26-18(24)13-5-4-6-16(20)14(13)10-25-17-8-7-12(3)9-15(17)19(21,22)23/h4-9,11H,10H2,1-3H3
InChIKeyHWIWNYQFJBTFCF-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367607
3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
CID 121367531
propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367597
propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367634
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
CID 121367503
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038830
N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144932627
methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587819
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate (CID 121367605) is propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate is Cc1ccc(OCc2c(Br)cccc2C(=O)OC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is HWIWNYQFJBTFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3O3/c1-11(2)26-18(24)13-5-4-6-16(20)14(13)10-25-17-8-7-12(3)9-15(17)19(21,22)23/h4-9,11H,10H2,1-3H3.
What are the key properties of propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate?
propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 431.25 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 121367605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).