2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol

C10H20F2N2O — CID 104860493

IUPAC2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol
SMILESCN1CCCC(NCC(F)(F)CO)CC1
InChIInChI=1S/C10H20F2N2O/c1-14-5-2-3-9(4-6-14)13-7-10(11,12)8-15/h9,13,15H,2-8H2,1H3
InChIKeyNPYWVGHTNFQRRY-UHFFFAOYSA-N
MW222.28 g/mol
LogP0.69
Rot. Bonds4

About 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol

2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol (PubChem CID 104860493) has the molecular formula C10H20F2N2O and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol
PubChem CID104860493
Molecular FormulaC10H20F2N2O
Molecular Weight222.28 g/mol
Exact Mass222.15
IUPAC Name2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol
SMILESCN1CCCC(NCC(F)(F)CO)CC1
InChIInChI=1S/C10H20F2N2O/c1-14-5-2-3-9(4-6-14)13-7-10(11,12)8-15/h9,13,15H,2-8H2,1H3
InChIKeyNPYWVGHTNFQRRY-UHFFFAOYSA-N
XLogP0.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol (CID 104860493) is 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol is CN1CCCC(NCC(F)(F)CO)CC1.
What is the InChIKey of 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol?
The InChIKey is NPYWVGHTNFQRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F2N2O/c1-14-5-2-3-9(4-6-14)13-7-10(11,12)8-15/h9,13,15H,2-8H2,1H3.
What are the key properties of 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol?
2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol has a molecular weight of 222.28 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1-methylazepan-4-yl)amino]propan-1-ol is sourced from PubChem (CID 104860493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).