1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane

C10H19F3N2O — CID 115101624

IUPAC1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESCOCCCN1CCCNCC1C(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-16-7-3-6-15-5-2-4-14-8-9(15)10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyLVHQUTVHGOGCCB-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.25
Rot. Bonds4

About 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane

1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101624) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101624
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane
SMILESCOCCCN1CCCNCC1C(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-16-7-3-6-15-5-2-4-14-8-9(15)10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyLVHQUTVHGOGCCB-UHFFFAOYSA-N
XLogP1.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 172738405
N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 54961863
N'-propan-2-yl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 54962226
1-N,1-N-dimethyl-3-N-[3-(2,2,2-trifluoroethoxy)propyl]butane-1,3-diamine
CID 54963588
N-methyl-N'-propyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 54984532
N'-ethyl-N-propan-2-yl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 54986284
N,N'-diethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 54987128
N-cyclopropyl-N'-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 55002465
N'-methyl-N-propan-2-yl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 55002663
2-N-ethyl-1-N-(3-methoxypropyl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 55087800
1-N-(3-methoxypropyl)-2-N-propyl-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 55087948
N'-methyl-N-propyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 55090803

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101624) is 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane is COCCCN1CCCNCC1C(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is LVHQUTVHGOGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c1-16-7-3-6-15-5-2-4-14-8-9(15)10(11,12)13/h9,14H,2-8H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane?
1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 240.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).