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

C14H29F2N3O2 — CID 139577013

IUPAC2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
SMILESCOCCN1CCN(CCCCOCC(F)(F)CN)CC1
InChIInChI=1S/C14H29F2N3O2/c1-20-11-9-19-7-5-18(6-8-19)4-2-3-10-21-13-14(15,16)12-17/h2-13,17H2,1H3
InChIKeyICHFGXWKLKMZIJ-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.64
Rot. Bonds11

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

2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine (PubChem CID 139577013) has the molecular formula C14H29F2N3O2 and a molecular weight of 309.40 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
PubChem CID139577013
Molecular FormulaC14H29F2N3O2
Molecular Weight309.40 g/mol
Exact Mass309.22
IUPAC Name2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
SMILESCOCCN1CCN(CCCCOCC(F)(F)CN)CC1
InChIInChI=1S/C14H29F2N3O2/c1-20-11-9-19-7-5-18(6-8-19)4-2-3-10-21-13-14(15,16)12-17/h2-13,17H2,1H3
InChIKeyICHFGXWKLKMZIJ-UHFFFAOYSA-N
XLogP0.64
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,2-Difluoropropoxy)butyl]morpholine
CID 58341589
1-[2-Butoxy-3-(trifluoromethoxy)propyl]piperazine
CID 126669210
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-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium
CID 142364785
1-[4-(2,2-Difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine;ethane
CID 142364811
1-[4-(2,2-Difluoro-3-methoxypropoxy)butyl]-4-(2-methoxyethyl)piperazine
CID 142364812
2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
CID 142364921
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
1-[4-(2,2-Difluoro-3-methoxypropoxy)butyl]piperazine;ethane
CID 142368046
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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine?
The IUPAC name of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine (CID 139577013) is 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine?
The canonical SMILES for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine is COCCN1CCN(CCCCOCC(F)(F)CN)CC1.
What is the InChIKey of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine?
The InChIKey is ICHFGXWKLKMZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2N3O2/c1-20-11-9-19-7-5-18(6-8-19)4-2-3-10-21-13-14(15,16)12-17/h2-13,17H2,1H3.
What are the key properties of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine?
2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine has a molecular weight of 309.40 g/mol, XLogP of 0.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine is sourced from PubChem (CID 139577013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).