N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene

C20H26F2N2 — CID 143877079

IUPACN-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene
SMILESCC(C)(C)Nc1ccc2c(n1)CCCCC2.Fc1ccccc1F
InChIInChI=1S/C14H22N2.C6H4F2/c1-14(2,3)16-13-10-9-11-7-5-4-6-8-12(11)15-13;7-5-3-1-2-4-6(5)8/h9-10H,4-8H2,1-3H3,(H,15,16);1-4H
InChIKeyJXKWUXGIYFLOBG-UHFFFAOYSA-N
MW332.44 g/mol
LogP5.53
Rot. Bonds1

About N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene

N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene (PubChem CID 143877079) has the molecular formula C20H26F2N2 and a molecular weight of 332.44 g/mol. Its IUPAC name is N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene.

Molecular Properties

Compound NameN-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene
PubChem CID143877079
Molecular FormulaC20H26F2N2
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC NameN-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene
SMILESCC(C)(C)Nc1ccc2c(n1)CCCCC2.Fc1ccccc1F
InChIInChI=1S/C14H22N2.C6H4F2/c1-14(2,3)16-13-10-9-11-7-5-4-6-8-12(11)15-13;7-5-3-1-2-4-6(5)8/h9-10H,4-8H2,1-3H3,(H,15,16);1-4H
InChIKeyJXKWUXGIYFLOBG-UHFFFAOYSA-N
XLogP5.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene?
The IUPAC name of N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene (CID 143877079) is N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene.
What is the SMILES notation for N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene?
The canonical SMILES for N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene is CC(C)(C)Nc1ccc2c(n1)CCCCC2.Fc1ccccc1F.
What is the InChIKey of N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene?
The InChIKey is JXKWUXGIYFLOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C6H4F2/c1-14(2,3)16-13-10-9-11-7-5-4-6-8-12(11)15-13;7-5-3-1-2-4-6(5)8/h9-10H,4-8H2,1-3H3,(H,15,16);1-4H.
What are the key properties of N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene?
N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene has a molecular weight of 332.44 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine;1,2-difluorobenzene is sourced from PubChem (CID 143877079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).