ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline

C15H18F3N — CID 143771038

IUPACethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline
SMILESCC.CCc1cc2cc(C(F)(F)F)ccc2c(C)n1
InChIInChI=1S/C13H12F3N.C2H6/c1-3-11-7-9-6-10(13(14,15)16)4-5-12(9)8(2)17-11;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyNLHULAWUUPKSAS-UHFFFAOYSA-N
MW269.31 g/mol
LogP5.15
Rot. Bonds1

About ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline

ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline (PubChem CID 143771038) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Nameethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline
PubChem CID143771038
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Nameethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline
SMILESCC.CCc1cc2cc(C(F)(F)F)ccc2c(C)n1
InChIInChI=1S/C13H12F3N.C2H6/c1-3-11-7-9-6-10(13(14,15)16)4-5-12(9)8(2)17-11;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyNLHULAWUUPKSAS-UHFFFAOYSA-N
XLogP5.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.31
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,10-bis(trifluoromethyl)picene
CID 88902241
4-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 157068956
2-ethyl-4,6-bis(trifluoromethyl)pyridine
CID 133094723
2,11-bis(trifluoromethyl)picene
CID 88902337
10-methyl-3-(trifluoromethyl)naphtho[1,2-b]phenanthrene
CID 58426666
4-ethyl-2-methyl-3-propyl-6-(trifluoromethyl)quinoline
CID 125452574
3-ethyl-2-methyl-6-(trifluoromethyl)indazole
CID 59514322
2-methyl-4-(trifluoromethyl)pyridine;propane
CID 143330484
3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 172570704
2-(5,6-dimethyl-2-pyridinyl)-6-(trifluoromethyl)quinoline
CID 90246836
2-methyl-6-(trifluoromethyl)quinolin-3-ol
CID 74222839
2,4-dimethyl-6-(trifluoromethyl)quinoline;ethane
CID 145015225

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline?
The IUPAC name of ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline (CID 143771038) is ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline.
What is the SMILES notation for ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline?
The canonical SMILES for ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline is CC.CCc1cc2cc(C(F)(F)F)ccc2c(C)n1.
What is the InChIKey of ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline?
The InChIKey is NLHULAWUUPKSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N.C2H6/c1-3-11-7-9-6-10(13(14,15)16)4-5-12(9)8(2)17-11;1-2/h4-7H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline?
ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline has a molecular weight of 269.31 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-1-methyl-6-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 143771038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).