1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane

C20H38F2N2 — CID 135275016

IUPAC1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane
SMILESCC(C)(C)N1CCCC(CC(C)(C)N2CCCC(F)(F)CC2)CC1
InChIInChI=1S/C20H38F2N2/c1-18(2,3)23-12-6-8-17(9-14-23)16-19(4,5)24-13-7-10-20(21,22)11-15-24/h17H,6-16H2,1-5H3
InChIKeyGMKGHTXRBVPSSM-UHFFFAOYSA-N
MW344.53 g/mol
LogP5.18
Rot. Bonds3

About 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane

1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane (PubChem CID 135275016) has the molecular formula C20H38F2N2 and a molecular weight of 344.53 g/mol. Its IUPAC name is 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane.

Molecular Properties

Compound Name1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane
PubChem CID135275016
Molecular FormulaC20H38F2N2
Molecular Weight344.53 g/mol
Exact Mass344.30
IUPAC Name1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane
SMILESCC(C)(C)N1CCCC(CC(C)(C)N2CCCC(F)(F)CC2)CC1
InChIInChI=1S/C20H38F2N2/c1-18(2,3)23-12-6-8-17(9-14-23)16-19(4,5)24-13-7-10-20(21,22)11-15-24/h17H,6-16H2,1-5H3
InChIKeyGMKGHTXRBVPSSM-UHFFFAOYSA-N
XLogP5.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane?
The IUPAC name of 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane (CID 135275016) is 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane.
What is the SMILES notation for 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane?
The canonical SMILES for 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane is CC(C)(C)N1CCCC(CC(C)(C)N2CCCC(F)(F)CC2)CC1.
What is the InChIKey of 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane?
The InChIKey is GMKGHTXRBVPSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F2N2/c1-18(2,3)23-12-6-8-17(9-14-23)16-19(4,5)24-13-7-10-20(21,22)11-15-24/h17H,6-16H2,1-5H3.
What are the key properties of 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane?
1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane has a molecular weight of 344.53 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-tert-butylazepan-4-yl)-2-methylpropan-2-yl]-4,4-difluoroazepane is sourced from PubChem (CID 135275016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).