4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

C11H9F6N — CID 115063800

IUPAC4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)c1ccc2c(c1)CNCC2C(F)(F)F
InChIInChI=1S/C11H9F6N/c12-10(13,14)7-1-2-8-6(3-7)4-18-5-9(8)11(15,16)17/h1-3,9,18H,4-5H2
InChIKeyAAWVGPJITVJZPK-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.45
Rot. Bonds

About 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115063800) has the molecular formula C11H9F6N and a molecular weight of 269.19 g/mol. Its IUPAC name is 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115063800
Molecular FormulaC11H9F6N
Molecular Weight269.19 g/mol
Exact Mass269.06
IUPAC Name4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)c1ccc2c(c1)CNCC2C(F)(F)F
InChIInChI=1S/C11H9F6N/c12-10(13,14)7-1-2-8-6(3-7)4-18-5-9(8)11(15,16)17/h1-3,9,18H,4-5H2
InChIKeyAAWVGPJITVJZPK-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 84699061
4-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
CID 165456162
(1R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 29415647
6-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclobutane]
CID 76848698
2-pyrrolidin-3-yl-5-(trifluoromethyl)aniline
CID 117103696
(1S)-1-(4-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 162577520
4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
CID 163942293
4-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 58837525
1-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83354458
(2R)-2-[2,4-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 171194540
3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986085
4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoquinoline;hydrochloride
CID 71303219

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (CID 115063800) is 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline is FC(F)(F)c1ccc2c(c1)CNCC2C(F)(F)F.
What is the InChIKey of 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is AAWVGPJITVJZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N/c12-10(13,14)7-1-2-8-6(3-7)4-18-5-9(8)11(15,16)17/h1-3,9,18H,4-5H2.
What are the key properties of 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 269.19 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115063800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).