ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine

C14H20F3N — CID 143548588

IUPACethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine
SMILESCC.CN1CCCC2=C1C=C(C(F)(F)F)C=CC2
InChIInChI=1S/C12H14F3N.C2H6/c1-16-7-3-5-9-4-2-6-10(8-11(9)16)12(13,14)15;1-2/h2,6,8H,3-5,7H2,1H3;1-2H3
InChIKeyZSDQPTKQVAOXSO-UHFFFAOYSA-N
MW259.31 g/mol
LogP4.44
Rot. Bonds

About ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine

ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine (PubChem CID 143548588) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine.

Molecular Properties

Compound Nameethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine
PubChem CID143548588
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Nameethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine
SMILESCC.CN1CCCC2=C1C=C(C(F)(F)F)C=CC2
InChIInChI=1S/C12H14F3N.C2H6/c1-16-7-3-5-9-4-2-6-10(8-11(9)16)12(13,14)15;1-2/h2,6,8H,3-5,7H2,1H3;1-2H3
InChIKeyZSDQPTKQVAOXSO-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine?
The IUPAC name of ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine (CID 143548588) is ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine.
What is the SMILES notation for ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine?
The canonical SMILES for ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine is CC.CN1CCCC2=C1C=C(C(F)(F)F)C=CC2.
What is the InChIKey of ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine?
The InChIKey is ZSDQPTKQVAOXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N.C2H6/c1-16-7-3-5-9-4-2-6-10(8-11(9)16)12(13,14)15;1-2/h2,6,8H,3-5,7H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine?
ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine has a molecular weight of 259.31 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine is sourced from PubChem (CID 143548588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).