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

C16H10ClF4NO3 — CID 87780323

IUPAC[5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
SMILESCc1cc(-c2ccc(Cl)cc2NC(=O)OC(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C16H10ClF4NO3/c1-8-6-9(2-5-12(8)18)11-4-3-10(17)7-13(11)22-15(24)25-14(23)16(19,20)21/h2-7H,1H3,(H,22,24)
InChIKeyWQKXOVJQMHWUAB-UHFFFAOYSA-N
MW375.71 g/mol
LogP5.09
Rot. Bonds2

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

[5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate (PubChem CID 87780323) has the molecular formula C16H10ClF4NO3 and a molecular weight of 375.71 g/mol. Its IUPAC name is [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
PubChem CID87780323
Molecular FormulaC16H10ClF4NO3
Molecular Weight375.71 g/mol
Exact Mass375.03
IUPAC Name[5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
SMILESCc1cc(-c2ccc(Cl)cc2NC(=O)OC(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C16H10ClF4NO3/c1-8-6-9(2-5-12(8)18)11-4-3-10(17)7-13(11)22-15(24)25-14(23)16(19,20)21/h2-7H,1H3,(H,22,24)
InChIKeyWQKXOVJQMHWUAB-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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Related Compounds

[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
CID 87780298
[2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
CID 87779755
[2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
CID 87779910
[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamic acid
CID 69312478
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
N-(5-chloro-2-phenylphenyl)acetamide
CID 11425106
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
4-(4-chloro-2-methylphenyl)-2-methylaniline
CID 172652420
4-chloro-1-(4-fluorophenyl)-2-methylbenzene
CID 46314507
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
1-[2-(4-fluoro-3-methylphenyl)phenyl]ethanone
CID 54912273
1-[2-chloro-4-(4-fluoro-3-methylphenyl)phenyl]ethanone
CID 82769801

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate?
The IUPAC name of [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate (CID 87780323) is [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate?
The canonical SMILES for [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate is Cc1cc(-c2ccc(Cl)cc2NC(=O)OC(=O)C(F)(F)F)ccc1F.
What is the InChIKey of [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate?
The InChIKey is WQKXOVJQMHWUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4NO3/c1-8-6-9(2-5-12(8)18)11-4-3-10(17)7-13(11)22-15(24)25-14(23)16(19,20)21/h2-7H,1H3,(H,22,24).
What are the key properties of [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate?
[5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]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 [5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87780323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).