2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride

C12H25FN4O — CID 102177637

IUPAC2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride
SMILESO=C(F)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C12H25FN4O/c13-12(18)11-17-9-2-5-15-7-6-14-3-1-4-16-8-10-17/h14-16H,1-11H2
InChIKeyVCYPVDBMGYABEY-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.65
Rot. Bonds2

About 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride

2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride (PubChem CID 102177637) has the molecular formula C12H25FN4O and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride.

Molecular Properties

Compound Name2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride
PubChem CID102177637
Molecular FormulaC12H25FN4O
Molecular Weight260.36 g/mol
Exact Mass260.20
IUPAC Name2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride
SMILESO=C(F)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C12H25FN4O/c13-12(18)11-17-9-2-5-15-7-6-14-3-1-4-16-8-10-17/h14-16H,1-11H2
InChIKeyVCYPVDBMGYABEY-UHFFFAOYSA-N
XLogP-0.65
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 170568662
2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62036985
2-(1,4-diazepan-1-yl)-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 119906169
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
CID 140659696
CID 140659696

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride?
The IUPAC name of 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride (CID 102177637) is 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride.
What is the SMILES notation for 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride?
The canonical SMILES for 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride is O=C(F)CN1CCCNCCNCCCNCC1.
What is the InChIKey of 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride?
The InChIKey is VCYPVDBMGYABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FN4O/c13-12(18)11-17-9-2-5-15-7-6-14-3-1-4-16-8-10-17/h14-16H,1-11H2.
What are the key properties of 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride?
2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride has a molecular weight of 260.36 g/mol, XLogP of -0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride is sourced from PubChem (CID 102177637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).