[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H12Cl2F3NO3 — CID 7864056

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-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)c(F)c1F
InChIInChI=1S/C14H12Cl2F3NO3/c1-6(23-12(22)13(2)5-14(13,15)16)11(21)20-8-4-3-7(17)9(18)10(8)19/h3-4,6H,5H2,1-2H3,(H,20,21)/t6-,13-/m0/s1
InChIKeyKJYIKGOVMMEPBA-IYQDAUBNSA-N
MW370.15 g/mol
LogP3.56
Rot. Bonds4

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7864056) has the molecular formula C14H12Cl2F3NO3 and a molecular weight of 370.15 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7864056
Molecular FormulaC14H12Cl2F3NO3
Molecular Weight370.15 g/mol
Exact Mass369.01
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-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)c(F)c1F
InChIInChI=1S/C14H12Cl2F3NO3/c1-6(23-12(22)13(2)5-14(13,15)16)11(21)20-8-4-3-7(17)9(18)10(8)19/h3-4,6H,5H2,1-2H3,(H,20,21)/t6-,13-/m0/s1
InChIKeyKJYIKGOVMMEPBA-IYQDAUBNSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7864056) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-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)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is KJYIKGOVMMEPBA-IYQDAUBNSA-N. The full InChI is InChI=1S/C14H12Cl2F3NO3/c1-6(23-12(22)13(2)5-14(13,15)16)11(21)20-8-4-3-7(17)9(18)10(8)19/h3-4,6H,5H2,1-2H3,(H,20,21)/t6-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 370.15 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7864056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).