ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate

C16H21F3O2 — CID 134946489

IUPACethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-5-21-14(20)13(16(17,18)19)10-11-6-8-12(9-7-11)15(2,3)4/h6-9,13H,5,10H2,1-4H3
InChIKeyNYCQHTFXUPSUCU-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.27
Rot. Bonds4

About ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate

ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate (PubChem CID 134946489) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate
PubChem CID134946489
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Nameethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-5-21-14(20)13(16(17,18)19)10-11-6-8-12(9-7-11)15(2,3)4/h6-9,13H,5,10H2,1-4H3
InChIKeyNYCQHTFXUPSUCU-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Iophendylate
CID 7458
Ethyl 3-phenylpropionate
CID 16237
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767
Phenethyl decanoate
CID 112733
Methyl p-tert-butylphenylacetate
CID 605629
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
4-Biphenylylacetic acid ethyl ester
CID 26436
3-(4-tert-Butylphenyl)-2-methylpropanoic acid
CID 106694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate (CID 134946489) is ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate is CCOC(=O)C(Cc1ccc(C(C)(C)C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate?
The InChIKey is NYCQHTFXUPSUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-5-21-14(20)13(16(17,18)19)10-11-6-8-12(9-7-11)15(2,3)4/h6-9,13H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate?
ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate has a molecular weight of 302.34 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-tert-butylphenyl)methyl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 134946489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).