[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate

C16H10F3NO2 — CID 8802466

IUPAC[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate
SMILESN#CCc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)13-3-1-2-12(10-13)15(21)22-14-6-4-11(5-7-14)8-9-20/h1-7,10H,8H2
InChIKeyCMMSVWYTFXBQEX-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.99
Rot. Bonds3

About [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate

[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 8802466) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate
PubChem CID8802466
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate
SMILESN#CCc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)13-3-1-2-12(10-13)15(21)22-14-6-4-11(5-7-14)8-9-20/h1-7,10H,8H2
InChIKeyCMMSVWYTFXBQEX-UHFFFAOYSA-N
XLogP3.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
bromo 3-(trifluoromethyl)benzoate
CID 121344380
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 39112779
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate (CID 8802466) is [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate is N#CCc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is CMMSVWYTFXBQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-16(18,19)13-3-1-2-12(10-13)15(21)22-14-6-4-11(5-7-14)8-9-20/h1-7,10H,8H2.
What are the key properties of [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate?
[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 305.26 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 8802466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).