(7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane

C9H18F2N2 — CID 142800310

IUPAC(7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane
SMILESCC[C@H]1CCNCCN1CC(F)F
InChIInChI=1S/C9H18F2N2/c1-2-8-3-4-12-5-6-13(8)7-9(10)11/h8-9,12H,2-7H2,1H3/t8-/m0/s1
InChIKeyXBWFPNWJAQYJTM-QMMMGPOBSA-N
MW192.25 g/mol
LogP1.33
Rot. Bonds3

About (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane

(7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane (PubChem CID 142800310) has the molecular formula C9H18F2N2 and a molecular weight of 192.25 g/mol. Its IUPAC name is (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane.

Molecular Properties

Compound Name(7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane
PubChem CID142800310
Molecular FormulaC9H18F2N2
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name(7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane
SMILESCC[C@H]1CCNCCN1CC(F)F
InChIInChI=1S/C9H18F2N2/c1-2-8-3-4-12-5-6-13(8)7-9(10)11/h8-9,12H,2-7H2,1H3/t8-/m0/s1
InChIKeyXBWFPNWJAQYJTM-QMMMGPOBSA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane?
The IUPAC name of (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane (CID 142800310) is (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane.
What is the SMILES notation for (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane?
The canonical SMILES for (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane is CC[C@H]1CCNCCN1CC(F)F.
What is the InChIKey of (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane?
The InChIKey is XBWFPNWJAQYJTM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18F2N2/c1-2-8-3-4-12-5-6-13(8)7-9(10)11/h8-9,12H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane?
(7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane has a molecular weight of 192.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane is sourced from PubChem (CID 142800310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).