propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate

C11H9ClF4O2 — CID 146035158

IUPACpropan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate
SMILESCC(C)OC(=O)c1cc(F)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H9ClF4O2/c1-5(2)18-10(17)7-3-6(13)4-8(9(7)12)11(14,15)16/h3-5H,1-2H3
InChIKeyLKMWMNZWZZWTJV-UHFFFAOYSA-N
MW284.64 g/mol
LogP4.06
Rot. Bonds2

About propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate

propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 146035158) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate
PubChem CID146035158
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Namepropan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate
SMILESCC(C)OC(=O)c1cc(F)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H9ClF4O2/c1-5(2)18-10(17)7-3-6(13)4-8(9(7)12)11(14,15)16/h3-5H,1-2H3
InChIKeyLKMWMNZWZZWTJV-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate 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

propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558
propan-2-yl 2,5-difluoropyridine-3-carboxylate
CID 133059569
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
propan-2-yl 3-chloro-2-fluoro-4-hydroxybenzoate
CID 90322649
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 119022399
1-[5-bromo-2-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 121227620
propan-2-yl 2-amino-6-chloro-4-fluorobenzoate
CID 81040826
1,2-dichloro-5-fluoro-3-(trifluoromethyl)benzene
CID 119018682

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate (CID 146035158) is propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate is CC(C)OC(=O)c1cc(F)cc(C(F)(F)F)c1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is LKMWMNZWZZWTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c1-5(2)18-10(17)7-3-6(13)4-8(9(7)12)11(14,15)16/h3-5H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate?
propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 284.64 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 146035158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).