propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate

C12H14ClFO2 — CID 143725945

IUPACpropan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
SMILESCCc1cc(C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C12H14ClFO2/c1-4-8-5-9(10(13)6-11(8)14)12(15)16-7(2)3/h5-7H,4H2,1-3H3
InChIKeySPHXOVMMRQBQGR-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.61
Rot. Bonds3

About propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate

propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate (PubChem CID 143725945) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
PubChem CID143725945
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Namepropan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
SMILESCCc1cc(C(=O)OC(C)C)c(Cl)cc1F
InChIInChI=1S/C12H14ClFO2/c1-4-8-5-9(10(13)6-11(8)14)12(15)16-7(2)3/h5-7H,4H2,1-3H3
InChIKeySPHXOVMMRQBQGR-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
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CID 110192823
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314
propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270796
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
propan-2-yl 5-chloro-2,3,4-triethoxybenzoate
CID 96709827
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
propan-2-yl 2-ethyl-4-propan-2-yloxybenzoate
CID 82552007
propan-2-yl 4-chloro-6-methylpyridine-3-carboxylate
CID 68730324

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate (CID 143725945) is propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate is CCc1cc(C(=O)OC(C)C)c(Cl)cc1F.
What is the InChIKey of propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate?
The InChIKey is SPHXOVMMRQBQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-4-8-5-9(10(13)6-11(8)14)12(15)16-7(2)3/h5-7H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate?
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate has a molecular weight of 244.69 g/mol, XLogP of 3.61, 3 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-ethyl-4-fluorobenzoate is sourced from PubChem (CID 143725945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).