4-[4-(trifluoromethyl)piperidin-2-yl]azepane

C12H21F3N2 — CID 137452143

IUPAC4-[4-(trifluoromethyl)piperidin-2-yl]azepane
SMILESFC(F)(F)C1CCNC(C2CCCNCC2)C1
InChIInChI=1S/C12H21F3N2/c13-12(14,15)10-4-7-17-11(8-10)9-2-1-5-16-6-3-9/h9-11,16-17H,1-8H2
InChIKeyHVMVRQGRKYPTTG-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.31
Rot. Bonds1

About 4-[4-(trifluoromethyl)piperidin-2-yl]azepane

4-[4-(trifluoromethyl)piperidin-2-yl]azepane (PubChem CID 137452143) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)piperidin-2-yl]azepane.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)piperidin-2-yl]azepane
PubChem CID137452143
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name4-[4-(trifluoromethyl)piperidin-2-yl]azepane
SMILESFC(F)(F)C1CCNC(C2CCCNCC2)C1
InChIInChI=1S/C12H21F3N2/c13-12(14,15)10-4-7-17-11(8-10)9-2-1-5-16-6-3-9/h9-11,16-17H,1-8H2
InChIKeyHVMVRQGRKYPTTG-UHFFFAOYSA-N
XLogP2.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)piperidin-2-yl]azepane?
The IUPAC name of 4-[4-(trifluoromethyl)piperidin-2-yl]azepane (CID 137452143) is 4-[4-(trifluoromethyl)piperidin-2-yl]azepane.
What is the SMILES notation for 4-[4-(trifluoromethyl)piperidin-2-yl]azepane?
The canonical SMILES for 4-[4-(trifluoromethyl)piperidin-2-yl]azepane is FC(F)(F)C1CCNC(C2CCCNCC2)C1.
What is the InChIKey of 4-[4-(trifluoromethyl)piperidin-2-yl]azepane?
The InChIKey is HVMVRQGRKYPTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c13-12(14,15)10-4-7-17-11(8-10)9-2-1-5-16-6-3-9/h9-11,16-17H,1-8H2.
What are the key properties of 4-[4-(trifluoromethyl)piperidin-2-yl]azepane?
4-[4-(trifluoromethyl)piperidin-2-yl]azepane has a molecular weight of 250.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)piperidin-2-yl]azepane is sourced from PubChem (CID 137452143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).