[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate

C16H11ClF3NO3 — CID 1254888

IUPAC[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11ClF3NO3/c1-9(22)24-12-5-2-10(3-6-12)15(23)21-11-4-7-14(17)13(8-11)16(18,19)20/h2-8H,1H3,(H,21,23)
InChIKeyJSQAXQCYQKOYLH-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.54
Rot. Bonds3

About [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate

[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate (PubChem CID 1254888) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
PubChem CID1254888
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11ClF3NO3/c1-9(22)24-12-5-2-10(3-6-12)15(23)21-11-4-7-14(17)13(8-11)16(18,19)20/h2-8H,1H3,(H,21,23)
InChIKeyJSQAXQCYQKOYLH-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 1221652
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3-methylphenoxy)benzamide
CID 16650954
[4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate
CID 86566578
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 44871489
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-difluorobenzamide
CID 2084506
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(tetrazolidin-5-yl)benzamide
CID 73390436
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 1244398
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008
N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 5153354
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 33314975
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate (CID 1254888) is [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is JSQAXQCYQKOYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c1-9(22)24-12-5-2-10(3-6-12)15(23)21-11-4-7-14(17)13(8-11)16(18,19)20/h2-8H,1H3,(H,21,23).
What are the key properties of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate?
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 357.72 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 1254888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).