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

C10H19F3N2 — CID 172700841

IUPAC(7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCCN1CCNCC[C@H]1CC(F)(F)F
InChIInChI=1S/C10H19F3N2/c1-2-6-15-7-5-14-4-3-9(15)8-10(11,12)13/h9,14H,2-8H2,1H3/t9-/m0/s1
InChIKeyCYCVGUBQRSWHRU-VIFPVBQESA-N
MW224.27 g/mol
LogP2.01
Rot. Bonds3

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

(7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 172700841) has the molecular formula C10H19F3N2 and a molecular weight of 224.27 g/mol. Its IUPAC name is (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name(7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID172700841
Molecular FormulaC10H19F3N2
Molecular Weight224.27 g/mol
Exact Mass224.15
IUPAC Name(7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCCN1CCNCC[C@H]1CC(F)(F)F
InChIInChI=1S/C10H19F3N2/c1-2-6-15-7-5-14-4-3-9(15)8-10(11,12)13/h9,14H,2-8H2,1H3/t9-/m0/s1
InChIKeyCYCVGUBQRSWHRU-VIFPVBQESA-N
XLogP2.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 172700841) is (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane is CCCN1CCNCC[C@H]1CC(F)(F)F.
What is the InChIKey of (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is CYCVGUBQRSWHRU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19F3N2/c1-2-6-15-7-5-14-4-3-9(15)8-10(11,12)13/h9,14H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane?
(7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 224.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-propyl-7-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 172700841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).