(7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane

C8H15F3N2 — CID 172701999

IUPAC(7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCN1CCNCC[C@H]1CC(F)(F)F
InChIInChI=1S/C8H15F3N2/c1-13-5-4-12-3-2-7(13)6-8(9,10)11/h7,12H,2-6H2,1H3/t7-/m0/s1
InChIKeyDBVFUNMFRGTXLY-ZETCQYMHSA-N
MW196.22 g/mol
LogP1.23
Rot. Bonds1

About (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane

(7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 172701999) has the molecular formula C8H15F3N2 and a molecular weight of 196.22 g/mol. Its IUPAC name is (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name(7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID172701999
Molecular FormulaC8H15F3N2
Molecular Weight196.22 g/mol
Exact Mass196.12
IUPAC Name(7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCN1CCNCC[C@H]1CC(F)(F)F
InChIInChI=1S/C8H15F3N2/c1-13-5-4-12-3-2-7(13)6-8(9,10)11/h7,12H,2-6H2,1H3/t7-/m0/s1
InChIKeyDBVFUNMFRGTXLY-ZETCQYMHSA-N
XLogP1.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 172701999) is (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane is CN1CCNCC[C@H]1CC(F)(F)F.
What is the InChIKey of (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is DBVFUNMFRGTXLY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15F3N2/c1-13-5-4-12-3-2-7(13)6-8(9,10)11/h7,12H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
(7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 196.22 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-methyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 172701999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).