2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane

C14H31F2N3O — CID 142386155

IUPAC2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane
SMILESCC.CNCC(F)(F)COCCCCN1CCNCC1
InChIInChI=1S/C12H25F2N3O.C2H6/c1-15-10-12(13,14)11-18-9-3-2-6-17-7-4-16-5-8-17;1-2/h15-16H,2-11H2,1H3;1-2H3
InChIKeySEUTYIITBDDTEI-UHFFFAOYSA-N
MW295.42 g/mol
LogP1.57
Rot. Bonds9

About 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane

2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane (PubChem CID 142386155) has the molecular formula C14H31F2N3O and a molecular weight of 295.42 g/mol. Its IUPAC name is 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane.

Molecular Properties

Compound Name2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane
PubChem CID142386155
Molecular FormulaC14H31F2N3O
Molecular Weight295.42 g/mol
Exact Mass295.24
IUPAC Name2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane
SMILESCC.CNCC(F)(F)COCCCCN1CCNCC1
InChIInChI=1S/C12H25F2N3O.C2H6/c1-15-10-12(13,14)11-18-9-3-2-6-17-7-4-16-5-8-17;1-2/h15-16H,2-11H2,1H3;1-2H3
InChIKeySEUTYIITBDDTEI-UHFFFAOYSA-N
XLogP1.57
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,2,2-Trifluoroethoxy)propyl]piperazine
CID 45792290
N'-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 61491337
1-(2,2-Difluoro-3-methoxypropyl)piperazine
CID 68013394
1-[3-(Trifluoromethoxy)propyl]piperazine
CID 89774306
N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
CID 134488844
N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
CID 134492953
N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine
CID 135273168
2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine
CID 139572056
2,2-Difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
CID 139577013
2,2-difluoro-N-iodo-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propan-1-amine
CID 142364921
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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane?
The IUPAC name of 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane (CID 142386155) is 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane.
What is the SMILES notation for 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane?
The canonical SMILES for 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane is CC.CNCC(F)(F)COCCCCN1CCNCC1.
What is the InChIKey of 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane?
The InChIKey is SEUTYIITBDDTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2N3O.C2H6/c1-15-10-12(13,14)11-18-9-3-2-6-17-7-4-16-5-8-17;1-2/h15-16H,2-11H2,1H3;1-2H3.
What are the key properties of 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane?
2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane has a molecular weight of 295.42 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane is sourced from PubChem (CID 142386155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).