1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H21F3N2O3 — CID 63308713

IUPAC1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C12H21F3N2O3/c13-12(14,15)10-20-9-2-11(19)17-4-1-3-16(5-6-17)7-8-18/h18H,1-10H2
InChIKeyKQTLNBHXIOFRAA-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.48
Rot. Bonds6

About 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 63308713) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID63308713
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C12H21F3N2O3/c13-12(14,15)10-20-9-2-11(19)17-4-1-3-16(5-6-17)7-8-18/h18H,1-10H2
InChIKeyKQTLNBHXIOFRAA-UHFFFAOYSA-N
XLogP0.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 63308713) is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1CCCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is KQTLNBHXIOFRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c13-12(14,15)10-20-9-2-11(19)17-4-1-3-16(5-6-17)7-8-18/h18H,1-10H2.
What are the key properties of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 298.31 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 63308713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).