2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate

C10H17F3N2O2 — CID 90829528

IUPAC2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate
SMILESCC(COC(=O)C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C10H17F3N2O2/c1-8(7-17-9(16)10(11,12)13)15-5-2-3-14-4-6-15/h8,14H,2-7H2,1H3
InChIKeyMETXFCJHWMLTFM-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.78
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate

2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate (PubChem CID 90829528) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate
PubChem CID90829528
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate
SMILESCC(COC(=O)C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C10H17F3N2O2/c1-8(7-17-9(16)10(11,12)13)15-5-2-3-14-4-6-15/h8,14H,2-7H2,1H3
InChIKeyMETXFCJHWMLTFM-UHFFFAOYSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate
CID 91047530
1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119925291
ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319156
methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319155
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
1-[(2S)-1-ethylsulfanylpropan-2-yl]-1,4-diazepane
CID 124594878
methyl 2-(1,4-diazepan-1-yl)pentanoate
CID 60993244
1-(1-methoxypropan-2-yl)piperazine;dihydrochloride
CID 50988385
2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide
CID 66268249
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
N-cyclopropyl-2-(1,4-diazepan-1-yl)propanamide
CID 43115733
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate (CID 90829528) is 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate is CC(COC(=O)C(F)(F)F)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate?
The InChIKey is METXFCJHWMLTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-8(7-17-9(16)10(11,12)13)15-5-2-3-14-4-6-15/h8,14H,2-7H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate?
2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate has a molecular weight of 254.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 90829528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).