3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride

C19H16ClF3O2 — CID 121367503

IUPAC3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
SMILESCc1ccc(OCc2c(C(=O)Cl)cccc2C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3O2/c1-11-5-8-17(16(9-11)19(21,22)23)25-10-15-13(12-6-7-12)3-2-4-14(15)18(20)24/h2-5,8-9,12H,6-7,10H2,1H3
InChIKeyGHITUJPIPXCOAO-UHFFFAOYSA-N
MW368.78 g/mol
LogP5.85
Rot. Bonds5

About 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride

3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride (PubChem CID 121367503) has the molecular formula C19H16ClF3O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride.

Molecular Properties

Compound Name3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
PubChem CID121367503
Molecular FormulaC19H16ClF3O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Name3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride
SMILESCc1ccc(OCc2c(C(=O)Cl)cccc2C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3O2/c1-11-5-8-17(16(9-11)19(21,22)23)25-10-15-13(12-6-7-12)3-2-4-14(15)18(20)24/h2-5,8-9,12H,6-7,10H2,1H3
InChIKeyGHITUJPIPXCOAO-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.78
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl bromide
CID 121367531
ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367560
methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367539
propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367634
propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367605
2-[3-cyclopropyl-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylacetamide
CID 126588286
3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
CID 121367519
propan-2-yl 3-ethyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367607
1-cyclopropyl-4-methyl-2-(trifluoromethyl)benzene
CID 118269320
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride?
The IUPAC name of 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride (CID 121367503) is 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride.
What is the SMILES notation for 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride?
The canonical SMILES for 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride is Cc1ccc(OCc2c(C(=O)Cl)cccc2C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride?
The InChIKey is GHITUJPIPXCOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O2/c1-11-5-8-17(16(9-11)19(21,22)23)25-10-15-13(12-6-7-12)3-2-4-14(15)18(20)24/h2-5,8-9,12H,6-7,10H2,1H3.
What are the key properties of 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride?
3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride has a molecular weight of 368.78 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoyl chloride is sourced from PubChem (CID 121367503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).