[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate

C12H10F6O2 — CID 87431527

IUPAC[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-6(2)10(19)20-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,1-2H3
InChIKeyRZZBCHYAIABHTO-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.29
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate

[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate (PubChem CID 87431527) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
PubChem CID87431527
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-6(2)10(19)20-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,1-2H3
InChIKeyRZZBCHYAIABHTO-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenoxy]propanamide
CID 13242436
[3,5-bis(trifluoromethyl)phenyl] propanoate
CID 87351325
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
(3S)-3-[3,5-bis(trifluoromethyl)phenoxy]butanoic acid
CID 103548042
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
[3,5-bis(trifluoromethyl)phenyl] 2-diazoacetate
CID 102482514
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
O-[3,5-bis(trifluoromethyl)phenyl]hydroxylamine
CID 88700648
(2S)-2-[3-chloro-5-(trifluoromethyl)phenoxy]propanamide
CID 129078555
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate (CID 87431527) is [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate?
The InChIKey is RZZBCHYAIABHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2/c1-6(2)10(19)20-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate?
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate has a molecular weight of 300.20 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate is sourced from PubChem (CID 87431527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).