2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride

C16H17ClF3N3 — CID 177050774

IUPAC2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride
SMILESCl.NC1CCCCc2nc(-c3ccnc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C16H16F3N3.ClH/c17-16(18,19)15-9-10(7-8-21-15)13-6-5-11-12(20)3-1-2-4-14(11)22-13;/h5-9,12H,1-4,20H2;1H
InChIKeyJFRMQRBLKZLOTQ-UHFFFAOYSA-N
MW343.78 g/mol
LogP4.31
Rot. Bonds1

About 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride

2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride (PubChem CID 177050774) has the molecular formula C16H17ClF3N3 and a molecular weight of 343.78 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride
PubChem CID177050774
Molecular FormulaC16H17ClF3N3
Molecular Weight343.78 g/mol
Exact Mass343.11
IUPAC Name2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride
SMILESCl.NC1CCCCc2nc(-c3ccnc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C16H16F3N3.ClH/c17-16(18,19)15-9-10(7-8-21-15)13-6-5-11-12(20)3-1-2-4-14(11)22-13;/h5-9,12H,1-4,20H2;1H
InChIKeyJFRMQRBLKZLOTQ-UHFFFAOYSA-N
XLogP4.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride with MolForge

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Related Compounds

Anabasine
CID 205586
(+-)-Anabasine
CID 2181
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
Azatadine
CID 19861
Lanicemine
CID 9794203
(-)-Anatabine
CID 11388
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
2,3'-Bipyridine
CID 11389
(+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
CID 261474
2,4'-Bipyridine
CID 68488
3-((2R)-Piperidin-2-Yl)Pyridine
CID 641266
BC-1215
CID 72201045

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride?
The IUPAC name of 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride (CID 177050774) is 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride.
What is the SMILES notation for 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride?
The canonical SMILES for 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride is Cl.NC1CCCCc2nc(-c3ccnc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride?
The InChIKey is JFRMQRBLKZLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3.ClH/c17-16(18,19)15-9-10(7-8-21-15)13-6-5-11-12(20)3-1-2-4-14(11)22-13;/h5-9,12H,1-4,20H2;1H.
What are the key properties of 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride?
2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride has a molecular weight of 343.78 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride is sourced from PubChem (CID 177050774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).