2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine

C14H28F2IN3O2 — CID 142364921

IUPAC2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
SMILESCOCCN1CCN(CCCCOCC(F)(F)CNI)CC1
InChIInChI=1S/C14H28F2IN3O2/c1-21-11-9-20-7-5-19(6-8-20)4-2-3-10-22-13-14(15,16)12-18-17/h18H,2-13H2,1H3
InChIKeyKIPJNDICMGFKQT-UHFFFAOYSA-N
MW435.30 g/mol
LogP1.62
Rot. Bonds12

About 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine

2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine (PubChem CID 142364921) has the molecular formula C14H28F2IN3O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
PubChem CID142364921
Molecular FormulaC14H28F2IN3O2
Molecular Weight435.30 g/mol
Exact Mass435.12
IUPAC Name2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
SMILESCOCCN1CCN(CCCCOCC(F)(F)CNI)CC1
InChIInChI=1S/C14H28F2IN3O2/c1-21-11-9-20-7-5-19(6-8-20)4-2-3-10-22-13-14(15,16)12-18-17/h18H,2-13H2,1H3
InChIKeyKIPJNDICMGFKQT-UHFFFAOYSA-N
XLogP1.62
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
CID 134492976
2,2-Difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
CID 139577013
[[2,2-Difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium
CID 142364785
1-[4-(2,2-Difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine
CID 142364812
2-[4-[4-[2,2-Difluoro-3-(methyliodanuidylamino)propoxy]butyl]piperazin-1-yl]ethanol
CID 142365051
3-[4-(4-Ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen
CID 142367734
2-[4-[4-[2,2-Difluoro-3-(methylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane
CID 142386100
2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane
CID 142386107
2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane
CID 142386155
2,2-Difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane
CID 142390356
2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane
CID 142407965
2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine
CID 146978068

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine?
The IUPAC name of 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine (CID 142364921) is 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine.
What is the SMILES notation for 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine?
The canonical SMILES for 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine is COCCN1CCN(CCCCOCC(F)(F)CNI)CC1.
What is the InChIKey of 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine?
The InChIKey is KIPJNDICMGFKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F2IN3O2/c1-21-11-9-20-7-5-19(6-8-20)4-2-3-10-22-13-14(15,16)12-18-17/h18H,2-13H2,1H3.
What are the key properties of 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine?
2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine has a molecular weight of 435.30 g/mol, XLogP of 1.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine is sourced from PubChem (CID 142364921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).