propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate

C11H12ClFO2 — CID 22955956

IUPACpropan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
SMILESCc1cc(C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C11H12ClFO2/c1-6(2)15-11(14)8-4-7(3)10(13)5-9(8)12/h4-6H,1-3H3
InChIKeyWVLJDVTTWKNIKI-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.35
Rot. Bonds2

About propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate

propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate (PubChem CID 22955956) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
PubChem CID22955956
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Namepropan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
SMILESCc1cc(C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C11H12ClFO2/c1-6(2)15-11(14)8-4-7(3)10(13)5-9(8)12/h4-6H,1-3H3
InChIKeyWVLJDVTTWKNIKI-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopropylpropan-1-one
CID 83155251
(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
CID 110192823
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314
propan-2-yl 4-chloro-6-methylpyridine-3-carboxylate
CID 68730324
(2-chloro-4-fluoro-5-methylphenyl)-(2,5-dichlorophenyl)methanone
CID 81045885
propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate
CID 139990217
propan-2-yl 5-chloro-4-methyl-2-propan-2-yloxybenzoate
CID 82553210
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142
propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270796

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate?
The IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate (CID 22955956) is propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate is Cc1cc(C(=O)OC(C)C)c(Cl)cc1F.
What is the InChIKey of propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate?
The InChIKey is WVLJDVTTWKNIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-6(2)15-11(14)8-4-7(3)10(13)5-9(8)12/h4-6H,1-3H3.
What are the key properties of propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate?
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate has a molecular weight of 230.67 g/mol, XLogP of 3.35, 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-4-fluoro-5-methylbenzoate is sourced from PubChem (CID 22955956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).