7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine

C15H19F3N2 — CID 145325433

IUPAC7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine
SMILESCC(C)N1CC=C(C2=CC(C(F)(F)F)=CCC=N2)CC1
InChIInChI=1S/C15H19F3N2/c1-11(2)20-8-5-12(6-9-20)14-10-13(15(16,17)18)4-3-7-19-14/h4-5,7,10-11H,3,6,8-9H2,1-2H3
InChIKeyNTMRKAJGTMNJBU-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.87
Rot. Bonds2

About 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine

7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine (PubChem CID 145325433) has the molecular formula C15H19F3N2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Name7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine
PubChem CID145325433
Molecular FormulaC15H19F3N2
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine
SMILESCC(C)N1CC=C(C2=CC(C(F)(F)F)=CCC=N2)CC1
InChIInChI=1S/C15H19F3N2/c1-11(2)20-8-5-12(6-9-20)14-10-13(15(16,17)18)4-3-7-19-14/h4-5,7,10-11H,3,6,8-9H2,1-2H3
InChIKeyNTMRKAJGTMNJBU-UHFFFAOYSA-N
XLogP3.87
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z)-N-ethenyl-N-methyl-2-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]penta-1,3-dien-3-amine
CID 129131722
3,3-difluoro-N-methyl-N-[(1E)-1-(6-methyliminocyclohexa-2,4-dien-1-ylidene)ethyl]butan-1-amine
CID 178089542
2-ethyl-1-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyrazine
CID 156424023

Frequently Asked Questions

What is the IUPAC name of 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine?
The IUPAC name of 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine (CID 145325433) is 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine?
The canonical SMILES for 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine is CC(C)N1CC=C(C2=CC(C(F)(F)F)=CCC=N2)CC1.
What is the InChIKey of 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine?
The InChIKey is NTMRKAJGTMNJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2/c1-11(2)20-8-5-12(6-9-20)14-10-13(15(16,17)18)4-3-7-19-14/h4-5,7,10-11H,3,6,8-9H2,1-2H3.
What are the key properties of 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine?
7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine has a molecular weight of 284.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 145325433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).