[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

C16H12Cl2FNO3 — CID 7825887

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H12Cl2FNO3/c1-9(15(21)20-12-4-2-3-10(17)7-12)23-16(22)13-6-5-11(19)8-14(13)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1
InChIKeyNQETZSRMQAYZND-SECBINFHSA-N
MW356.18 g/mol
LogP4.32
Rot. Bonds4

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (PubChem CID 7825887) has the molecular formula C16H12Cl2FNO3 and a molecular weight of 356.18 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
PubChem CID7825887
Molecular FormulaC16H12Cl2FNO3
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESC[C@@H](OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H12Cl2FNO3/c1-9(15(21)20-12-4-2-3-10(17)7-12)23-16(22)13-6-5-11(19)8-14(13)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1
InChIKeyNQETZSRMQAYZND-SECBINFHSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55393655
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570057
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570271
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 4652502
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837465
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (CID 7825887) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is C[C@@H](OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The InChIKey is NQETZSRMQAYZND-SECBINFHSA-N. The full InChI is InChI=1S/C16H12Cl2FNO3/c1-9(15(21)20-12-4-2-3-10(17)7-12)23-16(22)13-6-5-11(19)8-14(13)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate has a molecular weight of 356.18 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 7825887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).