1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid

C12H18F3N3O2 — CID 173118557

IUPAC1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCCNCC2)c[nH]1
InChIInChI=1S/C10H17N3.C2HF3O2/c1-3-11-5-7-13(6-1)9-10-2-4-12-8-10;3-2(4,5)1(6)7/h2,4,8,11-12H,1,3,5-7,9H2;(H,6,7)
InChIKeyXFFQWSSPMMQKEF-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.44
Rot. Bonds2

About 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid

1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid (PubChem CID 173118557) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid
PubChem CID173118557
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCCNCC2)c[nH]1
InChIInChI=1S/C10H17N3.C2HF3O2/c1-3-11-5-7-13(6-1)9-10-2-4-12-8-10;3-2(4,5)1(6)7/h2,4,8,11-12H,1,3,5-7,9H2;(H,6,7)
InChIKeyXFFQWSSPMMQKEF-UHFFFAOYSA-N
XLogP1.44
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306096
1-[(4-pyrrol-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 71771164
1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 46829283
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
4-(1H-pyrrol-3-ylmethyl)piperazin-2-one
CID 126997870
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
CID 139155101
5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
CID 62267643
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid (CID 173118557) is 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CN2CCCNCC2)c[nH]1.
What is the InChIKey of 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid?
The InChIKey is XFFQWSSPMMQKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3.C2HF3O2/c1-3-11-5-7-13(6-1)9-10-2-4-12-8-10;3-2(4,5)1(6)7/h2,4,8,11-12H,1,3,5-7,9H2;(H,6,7).
What are the key properties of 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid?
1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid has a molecular weight of 293.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-3-ylmethyl)-1,4-diazepane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173118557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).