2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate

C13H21F3N2O3 — CID 63716043

IUPAC2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)10-21-12(19)18-5-2-4-17(6-7-18)9-11-3-1-8-20-11/h11H,1-10H2
InChIKeyYRSKTQJJLVVZEY-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.87
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate

2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate (PubChem CID 63716043) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
PubChem CID63716043
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)10-21-12(19)18-5-2-4-17(6-7-18)9-11-3-1-8-20-11/h11H,1-10H2
InChIKeyYRSKTQJJLVVZEY-UHFFFAOYSA-N
XLogP1.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Propan-2-yl 3,3-difluoro-6-methoxyazepane-1-carboxylate
CID 177326352
2,2,2-trifluoroethyl N-ethyl-N-(oxolan-2-ylmethyl)carbamate
CID 61355732
2,2,2-Trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 63198975
2,2,2-Trifluoroethyl 4-(oxolan-2-ylmethyl)piperazine-1-carboxylate
CID 65173579
2,2,2-Trifluoroethyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 66370922
2,2,3,3-Tetrafluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 103733326
2,2-Difluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 113824650
4-(Oxolan-2-ylmethyl)-1,4-diazepane-1-carbaldehyde
CID 60697111
Tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
CID 61036297
Ethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
CID 62223120

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate (CID 63716043) is 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate is O=C(OCC(F)(F)F)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is YRSKTQJJLVVZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c14-13(15,16)10-21-12(19)18-5-2-4-17(6-7-18)9-11-3-1-8-20-11/h11H,1-10H2.
What are the key properties of 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 63716043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).