ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate

C16H15F3O2 — CID 134946543

IUPACethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate
SMILESCCOC(=O)C(Cc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H15F3O2/c1-2-21-15(20)14(16(17,18)19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,14H,2,10H2,1H3
InChIKeySDQDMRIZBRIXOU-UHFFFAOYSA-N
MW296.29 g/mol
LogP4.12
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate

ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate (PubChem CID 134946543) has the molecular formula C16H15F3O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate
PubChem CID134946543
Molecular FormulaC16H15F3O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Nameethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate
SMILESCCOC(=O)C(Cc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H15F3O2/c1-2-21-15(20)14(16(17,18)19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,14H,2,10H2,1H3
InChIKeySDQDMRIZBRIXOU-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-Naphthaleneacetic acid, ethyl ester
CID 62428
Methyl 1-naphthylacetate
CID 17891
Potassium 1-naphthaleneacetate
CID 23700091
Sodium 1-naphthaleneacetate
CID 23694671
Tetrahydro-alpha-(1-naphthalenylmethyl)-2-furanpropanoic acid
CID 117180
2-(Naphthalen-1-yl)propanoic acid
CID 122752
Ethyl 2-naphthylacetate
CID 256821
1-Naphthalenepropionic acid
CID 95254
Methyl 2-naphthaleneacetate
CID 5314037
Ethyl 2-cyano-3-(1-naphthyl)-3-phenylpropanoate
CID 317354
Ethyl 2-cyano-3-(1-naphthyl)-3-[2-(trifluoromethyl)phenyl]propanoate
CID 11474983
4-(Naphthalen-1-yl)butanoic acid
CID 13077

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate (CID 134946543) is ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate is CCOC(=O)C(Cc1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate?
The InChIKey is SDQDMRIZBRIXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O2/c1-2-21-15(20)14(16(17,18)19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,14H,2,10H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate?
ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate has a molecular weight of 296.29 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(naphthalen-1-ylmethyl)propanoate is sourced from PubChem (CID 134946543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).