[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate

C16H10ClF4NO3 — CID 87780298

IUPAC[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2ccc(F)c(Cl)c2)c(NC(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C16H10ClF4NO3/c1-8-2-4-10(9-3-5-12(18)11(17)7-9)13(6-8)22-15(24)25-14(23)16(19,20)21/h2-7H,1H3,(H,22,24)
InChIKeySJIUYFIJBCXOPV-UHFFFAOYSA-N
MW375.71 g/mol
LogP5.09
Rot. Bonds2

About [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate

[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate (PubChem CID 87780298) has the molecular formula C16H10ClF4NO3 and a molecular weight of 375.71 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
PubChem CID87780298
Molecular FormulaC16H10ClF4NO3
Molecular Weight375.71 g/mol
Exact Mass375.03
IUPAC Name[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2ccc(F)c(Cl)c2)c(NC(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C16H10ClF4NO3/c1-8-2-4-10(9-3-5-12(18)11(17)7-9)13(6-8)22-15(24)25-14(23)16(19,20)21/h2-7H,1H3,(H,22,24)
InChIKeySJIUYFIJBCXOPV-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.71
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate (CID 87780298) is [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate is Cc1ccc(-c2ccc(F)c(Cl)c2)c(NC(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate?
The InChIKey is SJIUYFIJBCXOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4NO3/c1-8-2-4-10(9-3-5-12(18)11(17)7-9)13(6-8)22-15(24)25-14(23)16(19,20)21/h2-7H,1H3,(H,22,24).
What are the key properties of [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate?
[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate has a molecular weight of 375.71 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87780298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).