2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol

C14H29F2IN3O2- — CID 142365051

IUPAC2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol
SMILESC[I-]NCC(F)(F)COCCCCN1CCN(CCO)CC1
InChIInChI=1S/C14H29F2IN3O2/c1-17-18-12-14(15,16)13-22-11-3-2-4-19-5-7-20(8-6-19)9-10-21/h18,21H,2-13H2,1H3/q-1
InChIKeyFQTNDKCXZQSELO-UHFFFAOYSA-N
MW436.31 g/mol
LogP-2.75
Rot. Bonds12

About 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol

2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol (PubChem CID 142365051) has the molecular formula C14H29F2IN3O2- and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol
PubChem CID142365051
Molecular FormulaC14H29F2IN3O2-
Molecular Weight436.31 g/mol
Exact Mass436.13
IUPAC Name2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol
SMILESC[I-]NCC(F)(F)COCCCCN1CCN(CCO)CC1
InChIInChI=1S/C14H29F2IN3O2/c1-17-18-12-14(15,16)13-22-11-3-2-4-19-5-7-20(8-6-19)9-10-21/h18,21H,2-13H2,1H3/q-1
InChIKeyFQTNDKCXZQSELO-UHFFFAOYSA-N
XLogP-2.75
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol (CID 142365051) is 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol is C[I-]NCC(F)(F)COCCCCN1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol?
The InChIKey is FQTNDKCXZQSELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2IN3O2/c1-17-18-12-14(15,16)13-22-11-3-2-4-19-5-7-20(8-6-19)9-10-21/h18,21H,2-13H2,1H3/q-1.
What are the key properties of 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol?
2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol has a molecular weight of 436.31 g/mol, XLogP of -2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,2-difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 142365051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).