[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate

C18H17ClFNO3 — CID 8664574

IUPAC[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)cc2F)c(C)c1
InChIInChI=1S/C18H17ClFNO3/c1-10-4-7-16(11(2)8-10)21-17(22)12(3)24-18(23)14-6-5-13(19)9-15(14)20/h4-9,12H,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyBTDIIENILMFICL-GFCCVEGCSA-N
MW349.79 g/mol
LogP4.28
Rot. Bonds4

About [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (PubChem CID 8664574) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
PubChem CID8664574
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)cc2F)c(C)c1
InChIInChI=1S/C18H17ClFNO3/c1-10-4-7-16(11(2)8-10)21-17(22)12(3)24-18(23)14-6-5-13(19)9-15(14)20/h4-9,12H,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyBTDIIENILMFICL-GFCCVEGCSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568137
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619952
2-(4-chloro-2-methylphenoxy)-N-(2,4-dimethylphenyl)propanamide
CID 2788084
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310221
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8629680

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (CID 8664574) is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)cc2F)c(C)c1.
What is the InChIKey of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The InChIKey is BTDIIENILMFICL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-10-4-7-16(11(2)8-10)21-17(22)12(3)24-18(23)14-6-5-13(19)9-15(14)20/h4-9,12H,1-3H3,(H,21,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate has a molecular weight of 349.79 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).