[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate

C14H8F3NO2S — CID 90742215

IUPAC[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(F)(F)F)cc1-c1ccsc1C#N
InChIInChI=1S/C14H8F3NO2S/c1-8(19)20-12-3-2-9(14(15,16)17)6-11(12)10-4-5-21-13(10)7-18/h2-6H,1H3
InChIKeyGBEMWQRGQYFWMT-UHFFFAOYSA-N
MW311.28 g/mol
LogP4.23
Rot. Bonds2

About [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate

[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate (PubChem CID 90742215) has the molecular formula C14H8F3NO2S and a molecular weight of 311.28 g/mol. Its IUPAC name is [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate
PubChem CID90742215
Molecular FormulaC14H8F3NO2S
Molecular Weight311.28 g/mol
Exact Mass311.02
IUPAC Name[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(F)(F)F)cc1-c1ccsc1C#N
InChIInChI=1S/C14H8F3NO2S/c1-8(19)20-12-3-2-9(14(15,16)17)6-11(12)10-4-5-21-13(10)7-18/h2-6H,1H3
InChIKeyGBEMWQRGQYFWMT-UHFFFAOYSA-N
XLogP4.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
CID 141227321
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
CID 135053685
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11515553
2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 76764759
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
[2-(3,5-difluorophenyl)-4-(trifluoromethyl)phenyl] carbamate
CID 121375011
4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile
CID 15718536
(2S)-2-[4-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 67122703
[2-[2-chloro-4-(trifluoromethyl)phenyl]-3-hydroxyphenyl] acetate
CID 54489548
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate (CID 90742215) is [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate is CC(=O)Oc1ccc(C(F)(F)F)cc1-c1ccsc1C#N.
What is the InChIKey of [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate?
The InChIKey is GBEMWQRGQYFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO2S/c1-8(19)20-12-3-2-9(14(15,16)17)6-11(12)10-4-5-21-13(10)7-18/h2-6H,1H3.
What are the key properties of [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate?
[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate has a molecular weight of 311.28 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 90742215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).