[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H14Cl2FNO3 — CID 7864050

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H14Cl2FNO3/c1-8(21-12(20)13(2)7-14(13,15)16)11(19)18-10-5-3-9(17)4-6-10/h3-6,8H,7H2,1-2H3,(H,18,19)/t8-,13+/m1/s1
InChIKeyAHCXMEDLMQXKAC-OQPBUACISA-N
MW334.17 g/mol
LogP3.28
Rot. Bonds4

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7864050) has the molecular formula C14H14Cl2FNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7864050
Molecular FormulaC14H14Cl2FNO3
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H14Cl2FNO3/c1-8(21-12(20)13(2)7-14(13,15)16)11(19)18-10-5-3-9(17)4-6-10/h3-6,8H,7H2,1-2H3,(H,18,19)/t8-,13+/m1/s1
InChIKeyAHCXMEDLMQXKAC-OQPBUACISA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7864050) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is AHCXMEDLMQXKAC-OQPBUACISA-N. The full InChI is InChI=1S/C14H14Cl2FNO3/c1-8(21-12(20)13(2)7-14(13,15)16)11(19)18-10-5-3-9(17)4-6-10/h3-6,8H,7H2,1-2H3,(H,18,19)/t8-,13+/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 334.17 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7864050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).