N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine

C17H26F2N2 — CID 143222299

IUPACN-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)CN1CCCCC(c2cccc(F)c2F)C1
InChIInChI=1S/C17H26F2N2/c1-3-10-20(2)13-21-11-5-4-7-14(12-21)15-8-6-9-16(18)17(15)19/h6,8-9,14H,3-5,7,10-13H2,1-2H3
InChIKeyVIYCLPACGHAGKI-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.83
Rot. Bonds5

About N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine

N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine (PubChem CID 143222299) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine
PubChem CID143222299
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC NameN-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)CN1CCCCC(c2cccc(F)c2F)C1
InChIInChI=1S/C17H26F2N2/c1-3-10-20(2)13-21-11-5-4-7-14(12-21)15-8-6-9-16(18)17(15)19/h6,8-9,14H,3-5,7,10-13H2,1-2H3
InChIKeyVIYCLPACGHAGKI-UHFFFAOYSA-N
XLogP3.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine?
The IUPAC name of N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine (CID 143222299) is N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine is CCCN(C)CN1CCCCC(c2cccc(F)c2F)C1.
What is the InChIKey of N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine?
The InChIKey is VIYCLPACGHAGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-3-10-20(2)13-21-11-5-4-7-14(12-21)15-8-6-9-16(18)17(15)19/h6,8-9,14H,3-5,7,10-13H2,1-2H3.
What are the key properties of N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine?
N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine has a molecular weight of 296.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3-difluorophenyl)azepan-1-yl]methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 143222299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).