2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane

C12H24F2N2 — CID 175613599

IUPAC2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane
SMILESCC(C)C1CCNCC(C(F)F)N1C(C)C
InChIInChI=1S/C12H24F2N2/c1-8(2)10-5-6-15-7-11(12(13)14)16(10)9(3)4/h8-12,15H,5-7H2,1-4H3
InChIKeyPBQQREFNNLZQFI-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.35
Rot. Bonds3

About 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane

2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane (PubChem CID 175613599) has the molecular formula C12H24F2N2 and a molecular weight of 234.33 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane
PubChem CID175613599
Molecular FormulaC12H24F2N2
Molecular Weight234.33 g/mol
Exact Mass234.19
IUPAC Name2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane
SMILESCC(C)C1CCNCC(C(F)F)N1C(C)C
InChIInChI=1S/C12H24F2N2/c1-8(2)10-5-6-15-7-11(12(13)14)16(10)9(3)4/h8-12,15H,5-7H2,1-4H3
InChIKeyPBQQREFNNLZQFI-UHFFFAOYSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane?
The IUPAC name of 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane (CID 175613599) is 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane.
What is the SMILES notation for 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane?
The canonical SMILES for 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane is CC(C)C1CCNCC(C(F)F)N1C(C)C.
What is the InChIKey of 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane?
The InChIKey is PBQQREFNNLZQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2/c1-8(2)10-5-6-15-7-11(12(13)14)16(10)9(3)4/h8-12,15H,5-7H2,1-4H3.
What are the key properties of 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane?
2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane has a molecular weight of 234.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1,7-di(propan-2-yl)-1,4-diazepane is sourced from PubChem (CID 175613599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).