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

C10H19F3N2 — CID 176694162

IUPAC1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCCN1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2/c1-2-4-14-5-3-6-15(8-7-14)9-10(11,12)13/h2-9H2,1H3
InChIKeyTWTOZIJFXOSPKX-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.97
Rot. Bonds3

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

1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 176694162) has the molecular formula C10H19F3N2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID176694162
Molecular FormulaC10H19F3N2
Molecular Weight224.27 g/mol
Exact Mass224.15
IUPAC Name1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESCCCN1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2/c1-2-4-14-5-3-6-15(8-7-14)9-10(11,12)13/h2-9H2,1H3
InChIKeyTWTOZIJFXOSPKX-UHFFFAOYSA-N
XLogP1.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Ethyl-4-methyl-1,4-diazepane
CID 22165959
1,4-Bis(2-fluoroethyl)-6-methyl-1,4-diazepane
CID 57640213
6,6-Difluoro-1-methyl-4-propan-2-yl-1,4-diazepane
CID 58115761
1-Tert-butyl-4-(2-fluoroethyl)-1,4-diazepane
CID 58311670
1-Methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 67472787
6,6-Difluoro-1,4-dimethyl-1,4-diazepane
CID 68188973
1-Tert-butyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 68250446
1-Ethyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 68329093
1-Ethyl-6,6-difluoro-4-methyl-1,4-diazepane
CID 89176529
1-Ethyl-4-(2-fluoroethyl)-1,4-diazepane
CID 89256601
6,6-Difluoro-1,4-di(propan-2-yl)-1,4-diazepane
CID 117849006
6-Fluoro-1,4-dimethyl-1,4-diazepane
CID 118068304

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 176694162) is 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is CCCN1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is TWTOZIJFXOSPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2/c1-2-4-14-5-3-6-15(8-7-14)9-10(11,12)13/h2-9H2,1H3.
What are the key properties of 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 224.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 176694162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).