ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate

C14H17F3N2O2S — CID 5158896

IUPACethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCCC2
InChIInChI=1S/C14H17F3N2O2S/c1-2-21-11(20)8-22-13-18-10-7-5-3-4-6-9(10)12(19-13)14(15,16)17/h2-8H2,1H3
InChIKeyNRVLDEUXRJXXRC-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.42
Rot. Bonds4

About ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 5158896) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID5158896
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Nameethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCCC2
InChIInChI=1S/C14H17F3N2O2S/c1-2-21-11(20)8-22-13-18-10-7-5-3-4-6-9(10)12(19-13)14(15,16)17/h2-8H2,1H3
InChIKeyNRVLDEUXRJXXRC-UHFFFAOYSA-N
XLogP3.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate (CID 5158896) is ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCCC2.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is NRVLDEUXRJXXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-2-21-11(20)8-22-13-18-10-7-5-3-4-6-9(10)12(19-13)14(15,16)17/h2-8H2,1H3.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 334.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 5158896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).