2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline

C12H16F3N — CID 143866491

IUPAC2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESCCN1CCC2CC=C(C(F)(F)F)C=C2C1
InChIInChI=1S/C12H16F3N/c1-2-16-6-5-9-3-4-11(12(13,14)15)7-10(9)8-16/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyMWZKAPIGSXNLRC-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.15
Rot. Bonds1

About 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline

2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline (PubChem CID 143866491) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline
PubChem CID143866491
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESCCN1CCC2CC=C(C(F)(F)F)C=C2C1
InChIInChI=1S/C12H16F3N/c1-2-16-6-5-9-3-4-11(12(13,14)15)7-10(9)8-16/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyMWZKAPIGSXNLRC-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline?
The IUPAC name of 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline (CID 143866491) is 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline?
The canonical SMILES for 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline is CCN1CCC2CC=C(C(F)(F)F)C=C2C1.
What is the InChIKey of 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline?
The InChIKey is MWZKAPIGSXNLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-2-16-6-5-9-3-4-11(12(13,14)15)7-10(9)8-16/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline?
2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline has a molecular weight of 231.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 143866491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).