3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine

C14H28F3N3O — CID 61492467

IUPAC3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3O/c1-2-13(4-5-18)20-7-3-6-19(8-9-20)10-11-21-12-14(15,16)17/h13H,2-12,18H2,1H3
InChIKeyRKOZEFPVENAAHT-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.70
Rot. Bonds8

About 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine

3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 61492467) has the molecular formula C14H28F3N3O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID61492467
Molecular FormulaC14H28F3N3O
Molecular Weight311.39 g/mol
Exact Mass311.22
IUPAC Name3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3O/c1-2-13(4-5-18)20-7-3-6-19(8-9-20)10-11-21-12-14(15,16)17/h13H,2-12,18H2,1H3
InChIKeyRKOZEFPVENAAHT-UHFFFAOYSA-N
XLogP1.70
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.70
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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Related Compounds

1-(2-Methoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 172738405
1-(2-Propan-2-yloxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 172797737
1-(2-Ethoxyethyl)-7-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 172800890
N'-cyclopentyl-N'-propan-2-yl-N-[2-(trifluoromethoxy)ethyl]ethane-1,2-diamine
CID 176601790
1-piperidin-1-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-2-amine
CID 54960405
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 54962062
3,3,3-trifluoro-2-N-(2-methoxyethyl)-2-N-pentan-3-ylpropane-1,2-diamine
CID 55004585
4,4,4-trifluoro-3-N-(2-methoxyethyl)-3-N-pentan-3-ylbutane-1,3-diamine
CID 55004685
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]ethanamine
CID 55092459
2-(2-methyl-1,4-oxazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 55142497
N'-cyclohexyl-N'-[2-(2,2,2-trifluoroethoxy)ethyl]ethane-1,2-diamine
CID 55242198
N-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-amine
CID 55244727

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine (CID 61492467) is 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine is CCC(CCN)N1CCCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is RKOZEFPVENAAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O/c1-2-13(4-5-18)20-7-3-6-19(8-9-20)10-11-21-12-14(15,16)17/h13H,2-12,18H2,1H3.
What are the key properties of 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 311.39 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 61492467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).