1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane

C16H31FN2 — CID 176562444

IUPAC1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane
SMILESCC1CCCN(CC2(F)CCN(C(C)C)CC2)CC1
InChIInChI=1S/C16H31FN2/c1-14(2)19-11-7-16(17,8-12-19)13-18-9-4-5-15(3)6-10-18/h14-15H,4-13H2,1-3H3
InChIKeyCGBHBZADJROORM-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.32
Rot. Bonds3

About 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane

1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane (PubChem CID 176562444) has the molecular formula C16H31FN2 and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane.

Molecular Properties

Compound Name1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane
PubChem CID176562444
Molecular FormulaC16H31FN2
Molecular Weight270.44 g/mol
Exact Mass270.25
IUPAC Name1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane
SMILESCC1CCCN(CC2(F)CCN(C(C)C)CC2)CC1
InChIInChI=1S/C16H31FN2/c1-14(2)19-11-7-16(17,8-12-19)13-18-9-4-5-15(3)6-10-18/h14-15H,4-13H2,1-3H3
InChIKeyCGBHBZADJROORM-UHFFFAOYSA-N
XLogP3.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane?
The IUPAC name of 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane (CID 176562444) is 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane.
What is the SMILES notation for 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane?
The canonical SMILES for 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane is CC1CCCN(CC2(F)CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane?
The InChIKey is CGBHBZADJROORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FN2/c1-14(2)19-11-7-16(17,8-12-19)13-18-9-4-5-15(3)6-10-18/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane?
1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane has a molecular weight of 270.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane is sourced from PubChem (CID 176562444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).