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

C16H10ClF4NO3 — CID 87779755

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

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

[2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate (PubChem CID 87779755) has the molecular formula C16H10ClF4NO3 and a molecular weight of 375.71 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
PubChem CID87779755
Molecular FormulaC16H10ClF4NO3
Molecular Weight375.71 g/mol
Exact Mass375.03
IUPAC Name[2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)OC(=O)C(F)(F)F)c(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H10ClF4NO3/c1-8-2-5-13(22-15(24)25-14(23)16(19,20)21)10(6-8)9-3-4-12(18)11(17)7-9/h2-7H,1H3,(H,22,24)
InChIKeyOMWUSLAZPYPASG-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
[5-chloro-2-(4-fluoro-3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
CID 87780323
[2-(3-chloro-4-fluorophenyl)-5-methylphenyl]carbamic acid
CID 69312478
[2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
CID 87779910
butan-2-one;2-chloro-1-fluoro-4-methylbenzene
CID 144845866
N'-(3-chloro-4-fluorophenyl)-N-(4-methylphenyl)oxamide
CID 44998410
[2-(3-fluorophenyl)-4-methylphenyl]carbamic acid
CID 69316354
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
3-[2-(4-fluorophenyl)-4-methylphenyl]-1,1-dimethylurea
CID 135041649
ethyl 2-[(2S)-2-[[2-(3-chloro-4-fluorophenyl)phenyl]carbamoyloxymethyl]-1-methylpyrrolidin-1-ium-1-yl]acetate bromide
CID 170649843
2-chloro-1-fluoro-4-methylbenzene;ethane
CID 142940012
2-chloro-4-[2-chloro-4-[3-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]phenyl]-1-fluorobenzene
CID 130359097

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate (CID 87779755) is [2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate is Cc1ccc(NC(=O)OC(=O)C(F)(F)F)c(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate?
The InChIKey is OMWUSLAZPYPASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4NO3/c1-8-2-5-13(22-15(24)25-14(23)16(19,20)21)10(6-8)9-3-4-12(18)11(17)7-9/h2-7H,1H3,(H,22,24).
What are the key properties of [2-(3-chloro-4-fluorophenyl)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate?
[2-(3-chloro-4-fluorophenyl)-4-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)-4-methylphenyl]carbamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87779755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).